BI-135585 1mg

CAT: 0628-A22533-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A22533-1Size:1 mg

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CAS Number

1114561-85-1

Chemical Information

BI-135585

CAS Number	1114561-85-1
PubChem CID	44476893
IUPAC Name	(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
Molecular Formula	C28H32N2O4
Molecular Weight	460.6
XLogP	3.4
Topological Polar Surface Area	70.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	34
Formal Charge	0
Complexity	820

SMILES

C[C@@H](C1=CC=C(C=C1)C2=CC(=O)N(C=C2)C)N3CC[C@](OC3=O)(CC(C)(C)O)C4=CC=CC=C4

InChI

InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-14,16,18,20,33H,15,17,19H2,1-4H3/t20-,28-/m0/s1

InChIKey

TXNPQZGSVXLGGP-MMTVBGGISA-N

Chemical Structure

2D Structure

CAS: 1114561-85-1

CID: 44476893

Formula: C28H32N2O4

MW: 460.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	460.6
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	460.23620751
Monoisotopic Mass	460.23620751
Topological Polar Surface Area	70.1 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	820
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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