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

C22H23N3O2 — CID 91663471

IUPAC[(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCOc1cccc2c1CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H23N3O2/c1-27-21-6-2-4-15-16-5-3-11-25(20(16)10-8-17(15)21)22(26)14-7-9-18-19(12-14)24-13-23-18/h2,4,6-7,9,12-13,16,20H,3,5,8,10-11H2,1H3,(H,23,24)/t16?,20-/m0/s1
InChIKeyIGHSTADROFWTPQ-FZCLLLDFSA-N
MW361.45 g/mol
LogP3.91
Rot. Bonds2

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

[(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 91663471) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is [(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID91663471
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name[(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCOc1cccc2c1CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H23N3O2/c1-27-21-6-2-4-15-16-5-3-11-25(20(16)10-8-17(15)21)22(26)14-7-9-18-19(12-14)24-13-23-18/h2,4,6-7,9,12-13,16,20H,3,5,8,10-11H2,1H3,(H,23,24)/t16?,20-/m0/s1
InChIKeyIGHSTADROFWTPQ-FZCLLLDFSA-N
XLogP3.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (CID 91663471) is [(4aS)-7-methoxy-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-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is COc1cccc2c1CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of [(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is IGHSTADROFWTPQ-FZCLLLDFSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-27-21-6-2-4-15-16-5-3-11-25(20(16)10-8-17(15)21)22(26)14-7-9-18-19(12-14)24-13-23-18/h2,4,6-7,9,12-13,16,20H,3,5,8,10-11H2,1H3,(H,23,24)/t16?,20-/m0/s1.
What are the key properties of [(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
[(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 361.45 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 91663471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).