7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C33H37ClF2N6O5 — CID 163926449

About 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 163926449) has the molecular formula C33H37ClF2N6O5 and a molecular weight of 671.15 g/mol. Its IUPAC name is 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 163926449
• Molecular Formula: C33H37ClF2N6O5
• Molecular Weight: 671.15 g/mol
• Exact Mass: 670.25
• IUPAC Name: 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC1=C(Cl)C=C(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3C)c(=O)[nH]2)CC1
• InChI: InChI=1S/C33H37ClF2N6O5/c1-18-5-6-20(13-24(18)34)37-26-15-27(43)41(33(47)38-26)10-4-3-9-39-11-12-40(16-19(39)2)30-25(35)14-22-29(28(30)36)42(21-7-8-21)17-23(31(22)44)32(45)46/h13-15,17,19,21,37H,3-12,16H2,1-2H3,(H,38,47)(H,45,46)
• InChIKey: REWVVBZDZPDSOM-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 132.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.15
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 163926449) is 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CC1=C(Cl)C=C(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3C)c(=O)[nH]2)CC1.

What is the InChIKey of 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is REWVVBZDZPDSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF2N6O5/c1-18-5-6-20(13-24(18)34)37-26-15-27(43)41(33(47)38-26)10-4-3-9-39-11-12-40(16-19(39)2)30-25(35)14-22-29(28(30)36)42(21-7-8-21)17-23(31(22)44)32(45)46/h13-15,17,19,21,37H,3-12,16H2,1-2H3,(H,38,47)(H,45,46).

What are the key properties of 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 671.15 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-[6-[(3-chloro-4-methylcyclohexa-1,3-dien-1-yl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 163926449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).