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

C21H21N3O — CID 52933602

IUPAC[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC[C@H]2c3ccccc3CC[C@@H]21
InChIInChI=1S/C21H21N3O/c25-21(15-7-9-18-19(12-15)23-13-22-18)24-11-3-6-17-16-5-2-1-4-14(16)8-10-20(17)24/h1-2,4-5,7,9,12-13,17,20H,3,6,8,10-11H2,(H,22,23)/t17-,20-/m0/s1
InChIKeyLDXJDJWFSSSGPR-PXNSSMCTSA-N
MW331.42 g/mol
LogP3.90
Rot. Bonds1

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

[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 52933602) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is [(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID52933602
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC[C@H]2c3ccccc3CC[C@@H]21
InChIInChI=1S/C21H21N3O/c25-21(15-7-9-18-19(12-15)23-13-22-18)24-11-3-6-17-16-5-2-1-4-14(16)8-10-20(17)24/h1-2,4-5,7,9,12-13,17,20H,3,6,8,10-11H2,(H,22,23)/t17-,20-/m0/s1
InChIKeyLDXJDJWFSSSGPR-PXNSSMCTSA-N
XLogP3.90
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile
CID 91663492
(4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid
CID 67223888
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 67969110
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxamide
CID 67224212
methyl (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylate
CID 67223493
(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
CID 67987949
[(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(1H-imidazo[4,5-b]pyridin-5-yl)methanone
CID 86654097
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 67223375
2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl-(4-aminophenyl)methanone
CID 67224597
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone
CID 67224595
N-[(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-7-yl]methanesulfonamide
CID 67223326

Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (CID 52933602) is [(4aS,10bS)-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,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is O=C(c1ccc2nc[nH]c2c1)N1CCC[C@H]2c3ccccc3CC[C@@H]21.
What is the InChIKey of [(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is LDXJDJWFSSSGPR-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H21N3O/c25-21(15-7-9-18-19(12-15)23-13-22-18)24-11-3-6-17-16-5-2-1-4-14(16)8-10-20(17)24/h1-2,4-5,7,9,12-13,17,20H,3,6,8,10-11H2,(H,22,23)/t17-,20-/m0/s1.
What are the key properties of [(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 52933602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).