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

C20H22N2O — CID 67224595

IUPAC[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone
SMILESNc1ccc(C(=O)N2CCC[C@H]3c4ccccc4CC[C@H]32)cc1
InChIInChI=1S/C20H22N2O/c21-16-10-7-15(8-11-16)20(23)22-13-3-6-18-17-5-2-1-4-14(17)9-12-19(18)22/h1-2,4-5,7-8,10-11,18-19H,3,6,9,12-13,21H2/t18-,19+/m0/s1
InChIKeyHSVNIXYVLYCGJN-RBUKOAKNSA-N
MW306.41 g/mol
LogP3.60
Rot. Bonds1

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

[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone (PubChem CID 67224595) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone.

Molecular Properties

Compound Name[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone
PubChem CID67224595
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone
SMILESNc1ccc(C(=O)N2CCC[C@H]3c4ccccc4CC[C@H]32)cc1
InChIInChI=1S/C20H22N2O/c21-16-10-7-15(8-11-16)20(23)22-13-3-6-18-17-5-2-1-4-14(17)9-12-19(18)22/h1-2,4-5,7-8,10-11,18-19H,3,6,9,12-13,21H2/t18-,19+/m0/s1
InChIKeyHSVNIXYVLYCGJN-RBUKOAKNSA-N
XLogP3.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl-(4-aminophenyl)methanone
CID 67224597
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone
CID 58294602
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 58294448
[(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone
CID 86654134
[(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
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone
CID 58294419
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-imidazo[1,2-a]pyridin-6-ylmethanone
CID 67224096
6-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-4-carbonyl]-3H-1,3-benzothiazol-2-one
CID 67223288
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
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone
CID 67224118
2-amino-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 86813621

Frequently Asked Questions

What is the IUPAC name of [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone?
The IUPAC name of [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone (CID 67224595) is [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone.
What is the SMILES notation for [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone?
The canonical SMILES for [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone is Nc1ccc(C(=O)N2CCC[C@H]3c4ccccc4CC[C@H]32)cc1.
What is the InChIKey of [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone?
The InChIKey is HSVNIXYVLYCGJN-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22N2O/c21-16-10-7-15(8-11-16)20(23)22-13-3-6-18-17-5-2-1-4-14(17)9-12-19(18)22/h1-2,4-5,7-8,10-11,18-19H,3,6,9,12-13,21H2/t18-,19+/m0/s1.
What are the key properties of [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone?
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone has a molecular weight of 306.41 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone is sourced from PubChem (CID 67224595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).