1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide

C37H40FN7O7 — CID 165368132

IUPAC1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C/c3ccc(OC)c(OC)c3)cn4C3CC3)CC2)cc1OC
InChIInChI=1S/C37H40FN7O7/c1-49-31-9-5-23(15-33(31)51-3)19-39-41-35(46)22-43-11-13-44(14-12-43)30-18-29-26(17-28(30)38)36(47)27(21-45(29)25-7-8-25)37(48)42-40-20-24-6-10-32(50-2)34(16-24)52-4/h5-6,9-10,15-21,25H,7-8,11-14,22H2,1-4H3,(H,41,46)(H,42,48)/b39-19-,40-20+
InChIKeyLQEFGNTVZFMOGM-QTTBUKSFSA-N
MW713.77 g/mol
LogP3.55
Rot. Bonds13

About 1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide

1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide (PubChem CID 165368132) has the molecular formula C37H40FN7O7 and a molecular weight of 713.77 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide
PubChem CID165368132
Molecular FormulaC37H40FN7O7
Molecular Weight713.77 g/mol
Exact Mass713.30
IUPAC Name1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C/c3ccc(OC)c(OC)c3)cn4C3CC3)CC2)cc1OC
InChIInChI=1S/C37H40FN7O7/c1-49-31-9-5-23(15-33(31)51-3)19-39-41-35(46)22-43-11-13-44(14-12-43)30-18-29-26(17-28(30)38)36(47)27(21-45(29)25-7-8-25)37(48)42-40-20-24-6-10-32(50-2)34(16-24)52-4/h5-6,9-10,15-21,25H,7-8,11-14,22H2,1-4H3,(H,41,46)(H,42,48)/b39-19-,40-20+
InChIKeyLQEFGNTVZFMOGM-QTTBUKSFSA-N
XLogP3.55
TPSA148.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.77
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide
CID 46934681
7-(4-((4-((E)-3-(3,4,5-Trimetoxyphenylacryloyl)phenylcarbamoyl)methyl) piperazin-1-yl)-1-cyclopropyl-6-fluoro-1,4-dihydro-N-hydroxy-4-oxoquinoline-3-carboxamide (2e)
CID 126842388
7-(4-((4-((E)-3-(3,4,5-Trimetoxyphenylacryloyl)phenylcarbamoyl)methyl) piperazin-1-yl)-1-cyclopropyl-6-fluoro-1,4-dihydro-N-methyl-4-oxoquinoline-3-carboxamide (3e)
CID 126842393
7-(4-((4-((E)-3-(3,4,5-Trimetoxyphenylacryloyl)phenylcarbamoyl)methyl) piperazin-1-yl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carbohydrazide (5e)
CID 126842398
1-ethyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 56601263
1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
CID 56961416
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 155514116
1-cyclopropyl-6-fluoro-N-[(E)-(4-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
CID 155542962
1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide
CID 155569014
1-ethyl-6-fluoro-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 156010723
1-cyclopropyl-6-fluoro-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
CID 156010964
1-cyclopropyl-6-fluoro-N-[(E)-(2-methoxyphenyl)methylideneamino]-7-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
CID 156015986

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide (CID 165368132) is 1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide is COc1ccc(/C=N\NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C/c3ccc(OC)c(OC)c3)cn4C3CC3)CC2)cc1OC.
What is the InChIKey of 1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide?
The InChIKey is LQEFGNTVZFMOGM-QTTBUKSFSA-N. The full InChI is InChI=1S/C37H40FN7O7/c1-49-31-9-5-23(15-33(31)51-3)19-39-41-35(46)22-43-11-13-44(14-12-43)30-18-29-26(17-28(30)38)36(47)27(21-45(29)25-7-8-25)37(48)42-40-20-24-6-10-32(50-2)34(16-24)52-4/h5-6,9-10,15-21,25H,7-8,11-14,22H2,1-4H3,(H,41,46)(H,42,48)/b39-19-,40-20+.
What are the key properties of 1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide?
1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide has a molecular weight of 713.77 g/mol, XLogP of 3.55, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 165368132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).