8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane

C31H36Cl3F2N5O4 — CID 143167286

IUPAC8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane
SMILESCC[C@H](C)F.O=C(NCc1ccc(Cl)cc1Cl)c1c[nH]c2c(Cl)c(N3CCN(CC(=O)N4CCOCC4)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H27Cl3FN5O4.C4H9F/c28-17-2-1-16(20(29)11-17)13-33-27(39)19-14-32-24-18(26(19)38)12-21(31)25(23(24)30)36-5-3-34(4-6-36)15-22(37)35-7-9-40-10-8-35;1-3-4(2)5/h1-2,11-12,14H,3-10,13,15H2,(H,32,38)(H,33,39);4H,3H2,1-2H3/t;4-/m.0/s1
InChIKeyAXPIIRVMLKBGJT-VWMHFEHESA-N
MW687.02 g/mol
LogP5.29
Rot. Bonds7

About 8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane

8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane (PubChem CID 143167286) has the molecular formula C31H36Cl3F2N5O4 and a molecular weight of 687.02 g/mol. Its IUPAC name is 8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane.

Molecular Properties

Compound Name8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane
PubChem CID143167286
Molecular FormulaC31H36Cl3F2N5O4
Molecular Weight687.02 g/mol
Exact Mass685.18
IUPAC Name8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane
SMILESCC[C@H](C)F.O=C(NCc1ccc(Cl)cc1Cl)c1c[nH]c2c(Cl)c(N3CCN(CC(=O)N4CCOCC4)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H27Cl3FN5O4.C4H9F/c28-17-2-1-16(20(29)11-17)13-33-27(39)19-14-32-24-18(26(19)38)12-21(31)25(23(24)30)36-5-3-34(4-6-36)15-22(37)35-7-9-40-10-8-35;1-3-4(2)5/h1-2,11-12,14H,3-10,13,15H2,(H,32,38)(H,33,39);4H,3H2,1-2H3/t;4-/m.0/s1
InChIKeyAXPIIRVMLKBGJT-VWMHFEHESA-N
XLogP5.29
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.02
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane with MolForge

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Related Compounds

8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 143167297
N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028018
1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide;1,1-difluoroethane
CID 143167266
N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59028017
N-[(4-chlorophenyl)methyl]-8-ethoxy-6-(morpholin-4-ylmethyl)-4-oxo-1H-1,7-naphthyridine-3-carboxamide
CID 10298033
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 51928393
1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55914884
N-[(2,4-dichlorophenyl)methyl]-6-morpholin-4-ylpyridazine-3-carboxamide
CID 121028270
N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide
CID 18698574
N-[(2,4-dichlorophenyl)methyl]-3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 17436689
6-chloro-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 18473163
2,4-dichloro-N-[4-methyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 43051412

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane?
The IUPAC name of 8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane (CID 143167286) is 8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane.
What is the SMILES notation for 8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane?
The canonical SMILES for 8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane is CC[C@H](C)F.O=C(NCc1ccc(Cl)cc1Cl)c1c[nH]c2c(Cl)c(N3CCN(CC(=O)N4CCOCC4)CC3)c(F)cc2c1=O.
What is the InChIKey of 8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane?
The InChIKey is AXPIIRVMLKBGJT-VWMHFEHESA-N. The full InChI is InChI=1S/C27H27Cl3FN5O4.C4H9F/c28-17-2-1-16(20(29)11-17)13-33-27(39)19-14-32-24-18(26(19)38)12-21(31)25(23(24)30)36-5-3-34(4-6-36)15-22(37)35-7-9-40-10-8-35;1-3-4(2)5/h1-2,11-12,14H,3-10,13,15H2,(H,32,38)(H,33,39);4H,3H2,1-2H3/t;4-/m.0/s1.
What are the key properties of 8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane?
8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane has a molecular weight of 687.02 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxamide;(2S)-2-fluorobutane is sourced from PubChem (CID 143167286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).