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

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

1-cyclopropyl-7-[(3E)-3-[2-(diphosphonomethoxycarbonylamino)-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 138699034) has the molecular formula C22H24F3N3O11P2 and a molecular weight of 625.39 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3E)-3-[2-(diphosphonomethoxycarbonylamino)-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name	1-cyclopropyl-7-[(3E)-3-[2-(diphosphonomethoxycarbonylamino)-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID	138699034
Molecular Formula	C22H24F3N3O11P2
Molecular Weight	625.39 g/mol
Exact Mass	625.08
IUPAC Name	1-cyclopropyl-7-[(3E)-3-[2-(diphosphonomethoxycarbonylamino)-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)OC(P(=O)(O)O)P(=O)(O)O
InChI	InChI=1S/C22H24F3N3O11P2/c23-13(7-26-21(32)39-22(40(33,34)35)41(36,37)38)10-2-1-5-27(8-10)15-6-14-16(18(25)17(15)24)19(29)12(20(30)31)9-28(14)11-3-4-11/h6,9,11,22H,1-5,7-8H2,(H,26,32)(H,30,31)(H2,33,34,35)(H2,36,37,38)/b13-10+
InChIKey	VZKSVZXGNIUJQR-JLHYYAGUSA-N
XLogP	2.50
TPSA	215.93 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.39
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-7-[(3E)-3-[2-(diphosphonomethoxycarbonylamino)-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid (CID 138699034) is 1-cyclopropyl-7-[(3E)-3-[2-(diphosphonomethoxycarbonylamino)-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-(diphosphonomethoxycarbonylamino)-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[(3E)-3-[2-(diphosphonomethoxycarbonylamino)-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)OC(P(=O)(O)O)P(=O)(O)O.

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

The InChIKey is VZKSVZXGNIUJQR-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H24F3N3O11P2/c23-13(7-26-21(32)39-22(40(33,34)35)41(36,37)38)10-2-1-5-27(8-10)15-6-14-16(18(25)17(15)24)19(29)12(20(30)31)9-28(14)11-3-4-11/h6,9,11,22H,1-5,7-8H2,(H,26,32)(H,30,31)(H2,33,34,35)(H2,36,37,38)/b13-10+.

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

1-cyclopropyl-7-[(3E)-3-[2-(diphosphonomethoxycarbonylamino)-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 625.39 g/mol, XLogP of 2.50, 8 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-(diphosphonomethoxycarbonylamino)-1-fluoroethylidene]piperidin-1-yl]-5,6-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 138699034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).