1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide

C26H28F2N4O3 — CID 167956724

IUPAC1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1c(F)c(F)cc2c(=O)c(C(=O)Nc3ccc(N4CCN(C)CC4)cc3C)cn(C3CC3)c12
InChIInChI=1S/C26H28F2N4O3/c1-15-12-17(31-10-8-30(2)9-11-31)6-7-21(15)29-26(34)19-14-32(16-4-5-16)23-18(24(19)33)13-20(27)22(28)25(23)35-3/h6-7,12-14,16H,4-5,8-11H2,1-3H3,(H,29,34)
InChIKeyUUHJHGRFLXLODI-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.94
Rot. Bonds5

About 1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide

1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide (PubChem CID 167956724) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide
PubChem CID167956724
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1c(F)c(F)cc2c(=O)c(C(=O)Nc3ccc(N4CCN(C)CC4)cc3C)cn(C3CC3)c12
InChIInChI=1S/C26H28F2N4O3/c1-15-12-17(31-10-8-30(2)9-11-31)6-7-21(15)29-26(34)19-14-32(16-4-5-16)23-18(24(19)33)13-20(27)22(28)25(23)35-3/h6-7,12-14,16H,4-5,8-11H2,1-3H3,(H,29,34)
InChIKeyUUHJHGRFLXLODI-UHFFFAOYSA-N
XLogP3.94
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide with MolForge

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Related Compounds

boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952472
1-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6,7-difluoro-8-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
CID 41129514
methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
2,5-dichloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559242
1-cyclopropyl-8-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15622526
6-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 18127997
2-methyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]furan-3-carboxamide
CID 18127981
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 89425117
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide (CID 167956724) is 1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide is COc1c(F)c(F)cc2c(=O)c(C(=O)Nc3ccc(N4CCN(C)CC4)cc3C)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is UUHJHGRFLXLODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-15-12-17(31-10-8-30(2)9-11-31)6-7-21(15)29-26(34)19-14-32(16-4-5-16)23-18(24(19)33)13-20(27)22(28)25(23)35-3/h6-7,12-14,16H,4-5,8-11H2,1-3H3,(H,29,34).
What are the key properties of 1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide?
1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 482.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,7-difluoro-8-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 167956724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).