(5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide

C19H16ClF2N3O2 — CID 135330713

IUPAC(5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide
SMILESN#CC[C@@]1(O)CC[C@@](F)(C(=O)NCc2ccc(F)cc2Cl)c2cccnc21
InChIInChI=1S/C19H16ClF2N3O2/c20-15-10-13(21)4-3-12(15)11-25-17(26)19(22)6-5-18(27,7-8-23)16-14(19)2-1-9-24-16/h1-4,9-10,27H,5-7,11H2,(H,25,26)/t18-,19-/m0/s1
InChIKeyLORSCBKRBCNAQO-OALUTQOASA-N
MW391.81 g/mol
LogP3.25
Rot. Bonds4

About (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide

(5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide (PubChem CID 135330713) has the molecular formula C19H16ClF2N3O2 and a molecular weight of 391.81 g/mol. Its IUPAC name is (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide
PubChem CID135330713
Molecular FormulaC19H16ClF2N3O2
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name(5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide
SMILESN#CC[C@@]1(O)CC[C@@](F)(C(=O)NCc2ccc(F)cc2Cl)c2cccnc21
InChIInChI=1S/C19H16ClF2N3O2/c20-15-10-13(21)4-3-12(15)11-25-17(26)19(22)6-5-18(27,7-8-23)16-14(19)2-1-9-24-16/h1-4,9-10,27H,5-7,11H2,(H,25,26)/t18-,19-/m0/s1
InChIKeyLORSCBKRBCNAQO-OALUTQOASA-N
XLogP3.25
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide (CID 135330713) is (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide is N#CC[C@@]1(O)CC[C@@](F)(C(=O)NCc2ccc(F)cc2Cl)c2cccnc21.
What is the InChIKey of (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is LORSCBKRBCNAQO-OALUTQOASA-N. The full InChI is InChI=1S/C19H16ClF2N3O2/c20-15-10-13(21)4-3-12(15)11-25-17(26)19(22)6-5-18(27,7-8-23)16-14(19)2-1-9-24-16/h1-4,9-10,27H,5-7,11H2,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide?
(5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 391.81 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-N-[(2-chloro-4-fluorophenyl)methyl]-8-(cyanomethyl)-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 135330713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).