N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide

C29H22FN5O6 — CID 155514116

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cn(C2CC2)c2cc(N/N=C/c3ccc4c(c3)OCO4)c(F)cc2c1=O
InChIInChI=1S/C29H22FN5O6/c30-21-9-19-23(10-22(21)33-31-11-16-1-5-24-26(7-16)40-14-38-24)35(18-3-4-18)13-20(28(19)36)29(37)34-32-12-17-2-6-25-27(8-17)41-15-39-25/h1-2,5-13,18,33H,3-4,14-15H2,(H,34,37)/b31-11+,32-12+
InChIKeyYTFNJZAMEJHDSU-PHBQLMGTSA-N
MW555.52 g/mol
LogP4.14
Rot. Bonds7

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide (PubChem CID 155514116) has the molecular formula C29H22FN5O6 and a molecular weight of 555.52 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
PubChem CID155514116
Molecular FormulaC29H22FN5O6
Molecular Weight555.52 g/mol
Exact Mass555.16
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cn(C2CC2)c2cc(N/N=C/c3ccc4c(c3)OCO4)c(F)cc2c1=O
InChIInChI=1S/C29H22FN5O6/c30-21-9-19-23(10-22(21)33-31-11-16-1-5-24-26(7-16)40-14-38-24)35(18-3-4-18)13-20(28(19)36)29(37)34-32-12-17-2-6-25-27(8-17)41-15-39-25/h1-2,5-13,18,33H,3-4,14-15H2,(H,34,37)/b31-11+,32-12+
InChIKeyYTFNJZAMEJHDSU-PHBQLMGTSA-N
XLogP4.14
TPSA124.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?
The IUPAC name of 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) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1cn(C2CC2)c2cc(N/N=C/c3ccc4c(c3)OCO4)c(F)cc2c1=O.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?
The InChIKey is YTFNJZAMEJHDSU-PHBQLMGTSA-N. The full InChI is InChI=1S/C29H22FN5O6/c30-21-9-19-23(10-22(21)33-31-11-16-1-5-24-26(7-16)40-14-38-24)35(18-3-4-18)13-20(28(19)36)29(37)34-32-12-17-2-6-25-27(8-17)41-15-39-25/h1-2,5-13,18,33H,3-4,14-15H2,(H,34,37)/b31-11+,32-12+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide has a molecular weight of 555.52 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155514116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).