(5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide

C18H15Cl2FN2O2 — CID 155454214

IUPAC(5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)[C@@]1(F)CC[C@@]2(CO2)c2ncccc21
InChIInChI=1S/C18H15Cl2FN2O2/c19-12-4-3-11(14(20)8-12)9-23-16(24)18(21)6-5-17(10-25-17)15-13(18)2-1-7-22-15/h1-4,7-8H,5-6,9-10H2,(H,23,24)/t17-,18-/m1/s1
InChIKeyYDQWQHBZRMWYPI-QZTJIDSGSA-N
MW381.23 g/mol
LogP3.89
Rot. Bonds3

About (5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide

(5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide (PubChem CID 155454214) has the molecular formula C18H15Cl2FN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is (5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide.

Molecular Properties

Compound Name(5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
PubChem CID155454214
Molecular FormulaC18H15Cl2FN2O2
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name(5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)[C@@]1(F)CC[C@@]2(CO2)c2ncccc21
InChIInChI=1S/C18H15Cl2FN2O2/c19-12-4-3-11(14(20)8-12)9-23-16(24)18(21)6-5-17(10-25-17)15-13(18)2-1-7-22-15/h1-4,7-8H,5-6,9-10H2,(H,23,24)/t17-,18-/m1/s1
InChIKeyYDQWQHBZRMWYPI-QZTJIDSGSA-N
XLogP3.89
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 153407355
(5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
CID 155433548
(5R)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylidene-6,7-dihydroquinoline-5-carboxamide
CID 155433742
(5S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-oxo-6,7-dihydroquinoline-5-carboxamide
CID 142429476
(5S,8R)-N-[(2-chloro-4-fluorophenyl)methyl]-8-ethyl-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide
CID 155454258
N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663781
(5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide
CID 135330756
N-[(2-chloro-4-methylphenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663756
(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 142429325
(5S)-N-[(4-chloro-2-fluorophenyl)methyl]-5-fluoro-8-oxo-6,7-dihydroquinoline-5-carboxamide
CID 151010120
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 (5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide?
The IUPAC name of (5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide (CID 155454214) is (5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide.
What is the SMILES notation for (5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide?
The canonical SMILES for (5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)[C@@]1(F)CC[C@@]2(CO2)c2ncccc21.
What is the InChIKey of (5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide?
The InChIKey is YDQWQHBZRMWYPI-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2/c19-12-4-3-11(14(20)8-12)9-23-16(24)18(21)6-5-17(10-25-17)15-13(18)2-1-7-22-15/h1-4,7-8H,5-6,9-10H2,(H,23,24)/t17-,18-/m1/s1.
What are the key properties of (5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide?
(5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide has a molecular weight of 381.23 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide is sourced from PubChem (CID 155454214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).