(5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide

C19H17Cl2FN2O2 — CID 155433548

IUPAC(5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
SMILESCC(NC(=O)[C@]1(F)CC[C@@]2(CO2)c2ncccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2FN2O2/c1-11(13-5-4-12(20)9-15(13)21)24-17(25)19(22)7-6-18(10-26-18)16-14(19)3-2-8-23-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,24,25)/t11?,18-,19+/m1/s1
InChIKeyLCQRANNYIQEPIB-VEQZCADJSA-N
MW395.26 g/mol
LogP4.45
Rot. Bonds3

About (5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide

(5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide (PubChem CID 155433548) has the molecular formula C19H17Cl2FN2O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is (5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide.

Molecular Properties

Compound Name(5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
PubChem CID155433548
Molecular FormulaC19H17Cl2FN2O2
Molecular Weight395.26 g/mol
Exact Mass394.07
IUPAC Name(5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
SMILESCC(NC(=O)[C@]1(F)CC[C@@]2(CO2)c2ncccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2FN2O2/c1-11(13-5-4-12(20)9-15(13)21)24-17(25)19(22)7-6-18(10-26-18)16-14(19)3-2-8-23-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,24,25)/t11?,18-,19+/m1/s1
InChIKeyLCQRANNYIQEPIB-VEQZCADJSA-N
XLogP4.45
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 54.45
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)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 142429452
(5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
CID 155454214
(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
CID 142429467
(5S,8R)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 135331415
(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 135331645
1-[1-(2,4-dichlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096941
1-amino-N-[1-(2,4-dichlorophenyl)ethyl]cyclopentane-1-carboxamide
CID 54924993
(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 153407355
3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1,3-dimethylcyclobutane-1-carboxamide
CID 23550315
N-[1-(2,4-dichlorophenyl)ethyl]pyrimidin-2-amine
CID 43080819
N-[1-(2,4-dichlorophenyl)ethyl]hydroxylamine
CID 16740749
(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 142429325

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide?
The IUPAC name of (5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide (CID 155433548) is (5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide.
What is the SMILES notation for (5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide?
The canonical SMILES for (5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide is CC(NC(=O)[C@]1(F)CC[C@@]2(CO2)c2ncccc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of (5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide?
The InChIKey is LCQRANNYIQEPIB-VEQZCADJSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O2/c1-11(13-5-4-12(20)9-15(13)21)24-17(25)19(22)7-6-18(10-26-18)16-14(19)3-2-8-23-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,24,25)/t11?,18-,19+/m1/s1.
What are the key properties of (5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide?
(5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide has a molecular weight of 395.26 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-N-[1-(2,4-dichlorophenyl)ethyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide is sourced from PubChem (CID 155433548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).