(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide

C18H18Cl2FN3O2 — CID 153407355

IUPAC(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
SMILESN[C@]1(CO)CC[C@@](F)(C(=O)NCc2ccc(Cl)cc2Cl)c2cccnc21
InChIInChI=1S/C18H18Cl2FN3O2/c19-12-4-3-11(14(20)8-12)9-24-16(26)18(21)6-5-17(22,10-25)15-13(18)2-1-7-23-15/h1-4,7-8,25H,5-6,9-10,22H2,(H,24,26)/t17-,18-/m0/s1
InChIKeyBNDCEYRWXKDVNL-ROUUACIJSA-N
MW398.27 g/mol
LogP2.81
Rot. Bonds4

About (5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide

(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide (PubChem CID 153407355) has the molecular formula C18H18Cl2FN3O2 and a molecular weight of 398.27 g/mol. Its IUPAC name is (5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
PubChem CID153407355
Molecular FormulaC18H18Cl2FN3O2
Molecular Weight398.27 g/mol
Exact Mass397.08
IUPAC Name(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
SMILESN[C@]1(CO)CC[C@@](F)(C(=O)NCc2ccc(Cl)cc2Cl)c2cccnc21
InChIInChI=1S/C18H18Cl2FN3O2/c19-12-4-3-11(14(20)8-12)9-24-16(26)18(21)6-5-17(22,10-25)15-13(18)2-1-7-23-15/h1-4,7-8,25H,5-6,9-10,22H2,(H,24,26)/t17-,18-/m0/s1
InChIKeyBNDCEYRWXKDVNL-ROUUACIJSA-N
XLogP2.81
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide with MolForge

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Related Compounds

(5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
CID 155454214
(5S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-oxo-6,7-dihydroquinoline-5-carboxamide
CID 142429476
(5R)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylidene-6,7-dihydroquinoline-5-carboxamide
CID 155433742
(5S,8R)-N-[(2-chloro-4-fluorophenyl)methyl]-8-ethyl-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide
CID 155454258
(5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide
CID 135330756
(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 142429325
N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663781
N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 156663751
(5S)-N-[(4-chloro-2-fluorophenyl)methyl]-5-fluoro-8-oxo-6,7-dihydroquinoline-5-carboxamide
CID 151010120
N-[(2-chloro-4-methylphenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663756
N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-8-methylidene-6,7-dihydroquinoline-5-carboxamide
CID 155433580
(5R,8R)-N-[(4-chloro-2-fluorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 142429405

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of (5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide (CID 153407355) is (5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for (5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for (5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide is N[C@]1(CO)CC[C@@](F)(C(=O)NCc2ccc(Cl)cc2Cl)c2cccnc21.
What is the InChIKey of (5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is BNDCEYRWXKDVNL-ROUUACIJSA-N. The full InChI is InChI=1S/C18H18Cl2FN3O2/c19-12-4-3-11(14(20)8-12)9-24-16(26)18(21)6-5-17(22,10-25)15-13(18)2-1-7-23-15/h1-4,7-8,25H,5-6,9-10,22H2,(H,24,26)/t17-,18-/m0/s1.
What are the key properties of (5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide?
(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 398.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 153407355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).