2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane

C22H24Cl3FN2O3 — CID 161242049

IUPAC2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane
SMILESC.O=C(CCl)NC[C@]1(O)CC[C@@](F)(C(=O)CCc2ccc(Cl)cc2Cl)c2cccnc21
InChIInChI=1S/C21H20Cl3FN2O3.CH4/c22-11-18(29)27-12-20(30)7-8-21(25,15-2-1-9-26-19(15)20)17(28)6-4-13-3-5-14(23)10-16(13)24;/h1-3,5,9-10,30H,4,6-8,11-12H2,(H,27,29);1H4/t20-,21+;/m1./s1
InChIKeyVADHBSGJSIZNPS-BHDTVMLSSA-N
MW489.80 g/mol
LogP4.73
Rot. Bonds7

About 2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane

2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane (PubChem CID 161242049) has the molecular formula C22H24Cl3FN2O3 and a molecular weight of 489.80 g/mol. Its IUPAC name is 2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane.

Molecular Properties

Compound Name2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane
PubChem CID161242049
Molecular FormulaC22H24Cl3FN2O3
Molecular Weight489.80 g/mol
Exact Mass488.08
IUPAC Name2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane
SMILESC.O=C(CCl)NC[C@]1(O)CC[C@@](F)(C(=O)CCc2ccc(Cl)cc2Cl)c2cccnc21
InChIInChI=1S/C21H20Cl3FN2O3.CH4/c22-11-18(29)27-12-20(30)7-8-21(25,15-2-1-9-26-19(15)20)17(28)6-4-13-3-5-14(23)10-16(13)24;/h1-3,5,9-10,30H,4,6-8,11-12H2,(H,27,29);1H4/t20-,21+;/m1./s1
InChIKeyVADHBSGJSIZNPS-BHDTVMLSSA-N
XLogP4.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.80
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one
CID 159538376
3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one
CID 159721494
(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 142429325
(5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
CID 155454214
3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 160989894
(5S,8R)-N-[(2-chloro-4-fluorophenyl)methyl]-8-ethyl-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide
CID 155454258
(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 153407355
3-(2-chloro-4-methylphenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 159302986
N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 156663751
3-(4-chloro-2-fluorophenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 162075346
3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 161192957
(5S,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-3-methyl-6,7-dihydroquinoline-5-carboxamide
CID 135330756

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane?
The IUPAC name of 2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane (CID 161242049) is 2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane.
What is the SMILES notation for 2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane?
The canonical SMILES for 2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane is C.O=C(CCl)NC[C@]1(O)CC[C@@](F)(C(=O)CCc2ccc(Cl)cc2Cl)c2cccnc21.
What is the InChIKey of 2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane?
The InChIKey is VADHBSGJSIZNPS-BHDTVMLSSA-N. The full InChI is InChI=1S/C21H20Cl3FN2O3.CH4/c22-11-18(29)27-12-20(30)7-8-21(25,15-2-1-9-26-19(15)20)17(28)6-4-13-3-5-14(23)10-16(13)24;/h1-3,5,9-10,30H,4,6-8,11-12H2,(H,27,29);1H4/t20-,21+;/m1./s1.
What are the key properties of 2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane?
2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane has a molecular weight of 489.80 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane is sourced from PubChem (CID 161242049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).