1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide

C30H35Cl2FN4O5 — CID 59028069

IUPAC1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
SMILESCOc1c(N2C[C@@H](C)N(C[C@H](O)CO)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(C3CC3)c12
InChIInChI=1S/C30H35Cl2FN4O5/c1-16-11-35(12-17(2)36(16)13-21(39)15-38)27-25(33)9-22-26(29(27)42-3)37(20-6-7-20)14-23(28(22)40)30(41)34-10-18-4-5-19(31)8-24(18)32/h4-5,8-9,14,16-17,20-21,38-39H,6-7,10-13,15H2,1-3H3,(H,34,41)/t16-,17+,21-/m0/s1
InChIKeyYOGKQUHBGBAFBL-FVJLSDCUSA-N
MW621.54 g/mol
LogP3.97
Rot. Bonds9

About 1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide

1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide (PubChem CID 59028069) has the molecular formula C30H35Cl2FN4O5 and a molecular weight of 621.54 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
PubChem CID59028069
Molecular FormulaC30H35Cl2FN4O5
Molecular Weight621.54 g/mol
Exact Mass620.20
IUPAC Name1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
SMILESCOc1c(N2C[C@@H](C)N(C[C@H](O)CO)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(C3CC3)c12
InChIInChI=1S/C30H35Cl2FN4O5/c1-16-11-35(12-17(2)36(16)13-21(39)15-38)27-25(33)9-22-26(29(27)42-3)37(20-6-7-20)14-23(28(22)40)30(41)34-10-18-4-5-19(31)8-24(18)32/h4-5,8-9,14,16-17,20-21,38-39H,6-7,10-13,15H2,1-3H3,(H,34,41)/t16-,17+,21-/m0/s1
InChIKeyYOGKQUHBGBAFBL-FVJLSDCUSA-N
XLogP3.97
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.54
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide (CID 59028069) is 1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide is COc1c(N2C[C@@H](C)N(C[C@H](O)CO)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide?
The InChIKey is YOGKQUHBGBAFBL-FVJLSDCUSA-N. The full InChI is InChI=1S/C30H35Cl2FN4O5/c1-16-11-35(12-17(2)36(16)13-21(39)15-38)27-25(33)9-22-26(29(27)42-3)37(20-6-7-20)14-23(28(22)40)30(41)34-10-18-4-5-19(31)8-24(18)32/h4-5,8-9,14,16-17,20-21,38-39H,6-7,10-13,15H2,1-3H3,(H,34,41)/t16-,17+,21-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide?
1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide has a molecular weight of 621.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 59028069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).