Inflachromene

CAT: 0926-ILB56801-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-ILB56801-02Size:25 mg

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CAS Number

908568-01-4

MDL Number

MFCD30719253

Smiles

CC1 (C2=CCN3C (=O) N (C (=O) N3C2C4=C (O1) C=C (C=C4) O) C5=CC=CC=C5) C

Molecular Formula

C21H19N3O4

Molecular Weight

377.4 g/mol

Controlled

Chemical Information

Inflachromene

CAS Number	908568-01-4
PubChem CID	49857340
IUPAC Name	5-hydroxy-9,9-dimethyl-15-phenyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
Molecular Formula	C21H19N3O4
Molecular Weight	377.4
XLogP	2.3
Topological Polar Surface Area	73.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	28
Formal Charge	0
Complexity	714

SMILES

CC1(C2=CCN3C(=O)N(C(=O)N3C2C4=C(O1)C=C(C=C4)O)C5=CC=CC=C5)C

InChI

InChI=1S/C21H19N3O4/c1-21(2)16-10-11-22-19(26)23(13-6-4-3-5-7-13)20(27)24(22)18(16)15-9-8-14(25)12-17(15)28-21/h3-10,12,18,25H,11H2,1-2H3

InChIKey

VVOXDJYPDCSQMI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 908568-01-4

CID: 49857340

Formula: C21H19N3O4

MW: 377.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	377.4
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	377.13755610
Monoisotopic Mass	377.13755610
Topological Polar Surface Area	73.3 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	714
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes