(4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide

C16H18ClFN2O2 — CID 162489913

IUPAC(4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide
SMILESO=C1CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C16H18ClFN2O2/c17-12-9-10(5-6-13(12)18)19-16(22)20-8-7-15(21)11-3-1-2-4-14(11)20/h5-6,9,11,14H,1-4,7-8H2,(H,19,22)/t11-,14+/m0/s1
InChIKeyNSLUVRSONLNMJW-SMDDNHRTSA-N
MW324.78 g/mol
LogP3.84
Rot. Bonds1

About (4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide

(4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide (PubChem CID 162489913) has the molecular formula C16H18ClFN2O2 and a molecular weight of 324.78 g/mol. Its IUPAC name is (4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide
PubChem CID162489913
Molecular FormulaC16H18ClFN2O2
Molecular Weight324.78 g/mol
Exact Mass324.10
IUPAC Name(4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide
SMILESO=C1CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C16H18ClFN2O2/c17-12-9-10(5-6-13(12)18)19-16(22)20-8-7-15(21)11-3-1-2-4-14(11)20/h5-6,9,11,14H,1-4,7-8H2,(H,19,22)/t11-,14+/m0/s1
InChIKeyNSLUVRSONLNMJW-SMDDNHRTSA-N
XLogP3.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
The IUPAC name of (4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide (CID 162489913) is (4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
The canonical SMILES for (4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide is O=C1CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
The InChIKey is NSLUVRSONLNMJW-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H18ClFN2O2/c17-12-9-10(5-6-13(12)18)19-16(22)20-8-7-15(21)11-3-1-2-4-14(11)20/h5-6,9,11,14H,1-4,7-8H2,(H,19,22)/t11-,14+/m0/s1.
What are the key properties of (4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
(4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide has a molecular weight of 324.78 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-(3-chloro-4-fluorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide is sourced from PubChem (CID 162489913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).