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

C22H23N3O2 — CID 91663473

IUPAC[(4aS)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCOc1cccc2c1C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1CC2
InChIInChI=1S/C22H23N3O2/c1-27-20-6-2-4-14-8-10-19-16(21(14)20)5-3-11-25(19)22(26)15-7-9-17-18(12-15)24-13-23-17/h2,4,6-7,9,12-13,16,19H,3,5,8,10-11H2,1H3,(H,23,24)/t16?,19-/m0/s1
InChIKeyOSEMOEIRGCDFLV-CVMIBEPCSA-N
MW361.45 g/mol
LogP3.91
Rot. Bonds2

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

[(4aS)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 91663473) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is [(4aS)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID91663473
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name[(4aS)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCOc1cccc2c1C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1CC2
InChIInChI=1S/C22H23N3O2/c1-27-20-6-2-4-14-8-10-19-16(21(14)20)5-3-11-25(19)22(26)15-7-9-17-18(12-15)24-13-23-17/h2,4,6-7,9,12-13,16,19H,3,5,8,10-11H2,1H3,(H,23,24)/t16?,19-/m0/s1
InChIKeyOSEMOEIRGCDFLV-CVMIBEPCSA-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)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4aS)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (CID 91663473) is [(4aS)-10-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)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4aS)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is COc1cccc2c1C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1CC2.
What is the InChIKey of [(4aS)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is OSEMOEIRGCDFLV-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-27-20-6-2-4-14-8-10-19-16(21(14)20)5-3-11-25(19)22(26)15-7-9-17-18(12-15)24-13-23-17/h2,4,6-7,9,12-13,16,19H,3,5,8,10-11H2,1H3,(H,23,24)/t16?,19-/m0/s1.
What are the key properties of [(4aS)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
[(4aS)-10-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)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 91663473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).