SR12418

CAT: 0607-BA8312-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA8312-25Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1801185-08-9

Form

A solid

Molecular Formula

C31H30FNO3

Molecular Weight

483.57

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

(S)-(3-((4-(tert-Butoxy)phenoxy)methyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)(naphthalen-1-yl)methanone

CAS Number	1801185-08-9
PubChem CID	91820666
IUPAC Name	[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
Molecular Formula	C31H30FNO3
Molecular Weight	483.6
XLogP	6.9
Topological Polar Surface Area	38.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	36
Formal Charge	0
Complexity	730

SMILES

CC(C)(C)OC1=CC=C(C=C1)OC[C@@H]2CC3=C(CN2C(=O)C4=CC=CC5=CC=CC=C54)C=CC(=C3)F

InChI

InChI=1S/C31H30FNO3/c1-31(2,3)36-27-15-13-26(14-16-27)35-20-25-18-23-17-24(32)12-11-22(23)19-33(25)30(34)29-10-6-8-21-7-4-5-9-28(21)29/h4-17,25H,18-20H2,1-3H3/t25-/m0/s1

InChIKey

JIWBEKKHQWSDNN-VWLOTQADSA-N

Chemical Structure

2D Structure

CAS: 1801185-08-9

CID: 91820666

Formula: C31H30FNO3

MW: 483.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	483.6
XLogP3	6.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	483.22097198
Monoisotopic Mass	483.22097198
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	730
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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