1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid

C29H30F3N3O11P2 — CID 138699075

About 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 138699075) has the molecular formula C29H30F3N3O11P2 and a molecular weight of 715.51 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 138699075
• Molecular Formula: C29H30F3N3O11P2
• Molecular Weight: 715.51 g/mol
• Exact Mass: 715.13
• IUPAC Name: 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(NC/C(F)=C1/CCCN(c2cc3c(c(F)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1)Oc1ccc(CC(P(=O)(O)O)P(=O)(O)O)cc1
• InChI: InChI=1S/C29H30F3N3O11P2/c30-20(12-33-29(39)46-18-7-3-15(4-8-18)10-23(47(40,41)42)48(43,44)45)16-2-1-9-34(13-16)22-11-21-24(26(32)25(22)31)27(36)19(28(37)38)14-35(21)17-5-6-17/h3-4,7-8,11,14,17,23H,1-2,5-6,9-10,12-13H2,(H,33,39)(H,37,38)(H2,40,41,42)(H2,43,44,45)/b20-16+
• InChIKey: VBYMUNGUMZVEDS-CAPFRKAQSA-N
• XLogP: 4.15
• TPSA: 215.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.51
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid (CID 138699075) is 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid is O=C(NC/C(F)=C1/CCCN(c2cc3c(c(F)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1)Oc1ccc(CC(P(=O)(O)O)P(=O)(O)O)cc1.

What is the InChIKey of 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is VBYMUNGUMZVEDS-CAPFRKAQSA-N. The full InChI is InChI=1S/C29H30F3N3O11P2/c30-20(12-33-29(39)46-18-7-3-15(4-8-18)10-23(47(40,41)42)48(43,44)45)16-2-1-9-34(13-16)22-11-21-24(26(32)25(22)31)27(36)19(28(37)38)14-35(21)17-5-6-17/h3-4,7-8,11,14,17,23H,1-2,5-6,9-10,12-13H2,(H,33,39)(H,37,38)(H2,40,41,42)(H2,43,44,45)/b20-16+.

What are the key properties of 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 715.51 g/mol, XLogP of 4.15, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[(3E)-3-[2-[[4-(2,2-diphosphonoethyl)phenoxy]carbonylamino]-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 138699075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).