7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C35H31FN4O7 — CID 73357039

About 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 73357039) has the molecular formula C35H31FN4O7 and a molecular weight of 638.65 g/mol. Its IUPAC name is 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 73357039
• Molecular Formula: C35H31FN4O7
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.22
• IUPAC Name: 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C35H31FN4O7/c36-27-16-25-28(40(24-7-8-24)18-26(34(25)43)35(44)45)17-29(27)39-13-11-38(12-14-39)19-33(42)37-23-5-3-22(4-6-23)30(41)9-1-21-2-10-31-32(15-21)47-20-46-31/h1-6,9-10,15-18,24H,7-8,11-14,19-20H2,(H,37,42)(H,44,45)/b9-1+
• InChIKey: XURNQEJAGDOWMG-XLUWADSXSA-N
• XLogP: 4.56
• TPSA: 130.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 73357039) is 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is XURNQEJAGDOWMG-XLUWADSXSA-N. The full InChI is InChI=1S/C35H31FN4O7/c36-27-16-25-28(40(24-7-8-24)18-26(34(25)43)35(44)45)17-29(27)39-13-11-38(12-14-39)19-33(42)37-23-5-3-22(4-6-23)30(41)9-1-21-2-10-31-32(15-21)47-20-46-31/h1-6,9-10,15-18,24H,7-8,11-14,19-20H2,(H,37,42)(H,44,45)/b9-1+.

What are the key properties of 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 638.65 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]anilino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 73357039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).