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

C20H21ClN2O — CID 58294602

IUPAC[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone
SMILESNc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1Cl
InChIInChI=1S/C20H21ClN2O/c21-17-12-14(7-9-18(17)22)20(24)23-11-3-6-16-15-5-2-1-4-13(15)8-10-19(16)23/h1-2,4-5,7,9,12,16,19H,3,6,8,10-11,22H2/t16?,19-/m0/s1
InChIKeySIFBLFPDTSIMLQ-CVMIBEPCSA-N
MW340.85 g/mol
LogP4.26
Rot. Bonds1

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

[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone (PubChem CID 58294602) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone.

Molecular Properties

Compound Name[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone
PubChem CID58294602
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone
SMILESNc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1Cl
InChIInChI=1S/C20H21ClN2O/c21-17-12-14(7-9-18(17)22)20(24)23-11-3-6-16-15-5-2-1-4-13(15)8-10-19(16)23/h1-2,4-5,7,9,12,16,19H,3,6,8,10-11,22H2/t16?,19-/m0/s1
InChIKeySIFBLFPDTSIMLQ-CVMIBEPCSA-N
XLogP4.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone?
The IUPAC name of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone (CID 58294602) is [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone.
What is the SMILES notation for [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone?
The canonical SMILES for [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone is Nc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1Cl.
What is the InChIKey of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone?
The InChIKey is SIFBLFPDTSIMLQ-CVMIBEPCSA-N. The full InChI is InChI=1S/C20H21ClN2O/c21-17-12-14(7-9-18(17)22)20(24)23-11-3-6-16-15-5-2-1-4-13(15)8-10-19(16)23/h1-2,4-5,7,9,12,16,19H,3,6,8,10-11,22H2/t16?,19-/m0/s1.
What are the key properties of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone?
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone has a molecular weight of 340.85 g/mol, XLogP of 4.26, 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]-(4-amino-3-chlorophenyl)methanone is sourced from PubChem (CID 58294602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).