[(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone

C21H21N3O2 — CID 91663472

IUPAC[(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCC2c3cccc(O)c3CC[C@@H]21
InChIInChI=1S/C21H21N3O2/c25-20-5-1-3-14-15-4-2-10-24(19(15)9-7-16(14)20)21(26)13-6-8-17-18(11-13)23-12-22-17/h1,3,5-6,8,11-12,15,19,25H,2,4,7,9-10H2,(H,22,23)/t15?,19-/m0/s1
InChIKeyYSGRGDDXHXDDQL-FUBQLUNQSA-N
MW347.42 g/mol
LogP3.60
Rot. Bonds1

About [(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone

[(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 91663472) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is [(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID91663472
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name[(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCC2c3cccc(O)c3CC[C@@H]21
InChIInChI=1S/C21H21N3O2/c25-20-5-1-3-14-15-4-2-10-24(19(15)9-7-16(14)20)21(26)13-6-8-17-18(11-13)23-12-22-17/h1,3,5-6,8,11-12,15,19,25H,2,4,7,9-10H2,(H,22,23)/t15?,19-/m0/s1
InChIKeyYSGRGDDXHXDDQL-FUBQLUNQSA-N
XLogP3.60
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (CID 91663472) is [(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3cccc(O)c3CC[C@@H]21.
What is the InChIKey of [(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is YSGRGDDXHXDDQL-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-20-5-1-3-14-15-4-2-10-24(19(15)9-7-16(14)20)21(26)13-6-8-17-18(11-13)23-12-22-17/h1,3,5-6,8,11-12,15,19,25H,2,4,7,9-10H2,(H,22,23)/t15?,19-/m0/s1.
What are the key properties of [(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
[(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 347.42 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 91663472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).