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

C21H23NO2 — CID 58294448

IUPAC[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1O
InChIInChI=1S/C21H23NO2/c1-14-8-9-16(13-20(14)23)21(24)22-12-4-7-18-17-6-3-2-5-15(17)10-11-19(18)22/h2-3,5-6,8-9,13,18-19,23H,4,7,10-12H2,1H3/t18?,19-/m0/s1
InChIKeyQHEAKBNYLPHEKB-GGYWPGCISA-N
MW321.42 g/mol
LogP4.04
Rot. Bonds1

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

[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone (PubChem CID 58294448) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone
PubChem CID58294448
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1O
InChIInChI=1S/C21H23NO2/c1-14-8-9-16(13-20(14)23)21(24)22-12-4-7-18-17-6-3-2-5-15(17)10-11-19(18)22/h2-3,5-6,8-9,13,18-19,23H,4,7,10-12H2,1H3/t18?,19-/m0/s1
InChIKeyQHEAKBNYLPHEKB-GGYWPGCISA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone
CID 58294419
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 67223770
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
[(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone
CID 86654134
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone
CID 58294602
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 67969110
[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 52933602
5-[(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3,3-dimethyl-1H-indol-2-one
CID 86654129
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone
CID 67969132
6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one
CID 67223288
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-imidazo[1,2-a]pyridin-6-ylmethanone
CID 67224096

Frequently Asked Questions

What is the IUPAC name of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone (CID 58294448) is [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1O.
What is the InChIKey of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone?
The InChIKey is QHEAKBNYLPHEKB-GGYWPGCISA-N. The full InChI is InChI=1S/C21H23NO2/c1-14-8-9-16(13-20(14)23)21(24)22-12-4-7-18-17-6-3-2-5-15(17)10-11-19(18)22/h2-3,5-6,8-9,13,18-19,23H,4,7,10-12H2,1H3/t18?,19-/m0/s1.
What are the key properties of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone?
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone has a molecular weight of 321.42 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 58294448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).