1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one

C27H28FN3O4 — CID 175132720

IUPAC1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)/C=C/c3ccc(O)cc3)cn(C3CC3)c12
InChIInChI=1S/C27H28FN3O4/c1-16-14-30(12-11-29-16)25-22(28)13-20-24(27(25)35-2)31(18-6-7-18)15-21(26(20)34)23(33)10-5-17-3-8-19(32)9-4-17/h3-5,8-10,13,15-16,18,29,32H,6-7,11-12,14H2,1-2H3/b10-5+
InChIKeyKPPBLKNTUMTBSP-BJMVGYQFSA-N
MW477.54 g/mol
LogP3.88
Rot. Bonds6

About 1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one

1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 175132720) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
PubChem CID175132720
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)/C=C/c3ccc(O)cc3)cn(C3CC3)c12
InChIInChI=1S/C27H28FN3O4/c1-16-14-30(12-11-29-16)25-22(28)13-20-24(27(25)35-2)31(18-6-7-18)15-21(26(20)34)23(33)10-5-17-3-8-19(32)9-4-17/h3-5,8-10,13,15-16,18,29,32H,6-7,11-12,14H2,1-2H3/b10-5+
InChIKeyKPPBLKNTUMTBSP-BJMVGYQFSA-N
XLogP3.88
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 175450363
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one
CID 175168735
formyloxymethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 144698365
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline
CID 68657498
S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
CID 89381313
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 53232608
1-cyclopropyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
CID 175129641
7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175126815
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one?
The IUPAC name of 1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one (CID 175132720) is 1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one?
The canonical SMILES for 1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)/C=C/c3ccc(O)cc3)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one?
The InChIKey is KPPBLKNTUMTBSP-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-16-14-30(12-11-29-16)25-22(28)13-20-24(27(25)35-2)31(18-6-7-18)15-21(26(20)34)23(33)10-5-17-3-8-19(32)9-4-17/h3-5,8-10,13,15-16,18,29,32H,6-7,11-12,14H2,1-2H3/b10-5+.
What are the key properties of 1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one?
1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 477.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 175132720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).