(5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide

C18H16ClF3N2O2 — CID 135330663

IUPAC(5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
SMILESC[C@]1(O)CC[C@@](F)(C(=O)NCc2ccc(Cl)c(F)c2F)c2cccnc21
InChIInChI=1S/C18H16ClF3N2O2/c1-17(26)6-7-18(22,11-3-2-8-23-15(11)17)16(25)24-9-10-4-5-12(19)14(21)13(10)20/h2-5,8,26H,6-7,9H2,1H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyYNISDFWOTRBBDC-ROUUACIJSA-N
MW384.79 g/mol
LogP3.50
Rot. Bonds3

About (5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide

(5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide (PubChem CID 135330663) has the molecular formula C18H16ClF3N2O2 and a molecular weight of 384.79 g/mol. Its IUPAC name is (5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
PubChem CID135330663
Molecular FormulaC18H16ClF3N2O2
Molecular Weight384.79 g/mol
Exact Mass384.09
IUPAC Name(5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
SMILESC[C@]1(O)CC[C@@](F)(C(=O)NCc2ccc(Cl)c(F)c2F)c2cccnc21
InChIInChI=1S/C18H16ClF3N2O2/c1-17(26)6-7-18(22,11-3-2-8-23-15(11)17)16(25)24-9-10-4-5-12(19)14(21)13(10)20/h2-5,8,26H,6-7,9H2,1H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyYNISDFWOTRBBDC-ROUUACIJSA-N
XLogP3.50
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of (5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide (CID 135330663) is (5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for (5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for (5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide is C[C@]1(O)CC[C@@](F)(C(=O)NCc2ccc(Cl)c(F)c2F)c2cccnc21.
What is the InChIKey of (5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is YNISDFWOTRBBDC-ROUUACIJSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2/c1-17(26)6-7-18(22,11-3-2-8-23-15(11)17)16(25)24-9-10-4-5-12(19)14(21)13(10)20/h2-5,8,26H,6-7,9H2,1H3,(H,24,25)/t17-,18-/m0/s1.
What are the key properties of (5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
(5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 384.79 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-N-[(4-chloro-2,3-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 135330663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).