7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one

C28H29F2N3O4 — CID 175132181

IUPAC7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)C(C)C3)c(F)c21
InChIInChI=1S/C28H29F2N3O4/c1-5-31-16-22(24(35)11-8-19-6-9-20(37-4)10-7-19)28(36)21-14-23(29)27(25(30)26(21)31)32-12-13-33(18(3)34)17(2)15-32/h6-11,14,16-17H,5,12-13,15H2,1-4H3/b11-8+
InChIKeyNWYGWDKMUYUJDV-DHZHZOJOSA-N
MW509.55 g/mol
LogP4.26
Rot. Bonds6

About 7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one

7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one (PubChem CID 175132181) has the molecular formula C28H29F2N3O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is 7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one.

Molecular Properties

Compound Name7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one
PubChem CID175132181
Molecular FormulaC28H29F2N3O4
Molecular Weight509.55 g/mol
Exact Mass509.21
IUPAC Name7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)C(C)C3)c(F)c21
InChIInChI=1S/C28H29F2N3O4/c1-5-31-16-22(24(35)11-8-19-6-9-20(37-4)10-7-19)28(36)21-14-23(29)27(25(30)26(21)31)32-12-13-33(18(3)34)17(2)15-32/h6-11,14,16-17H,5,12-13,15H2,1-4H3/b11-8+
InChIKeyNWYGWDKMUYUJDV-DHZHZOJOSA-N
XLogP4.26
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175029806
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175341523
1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 143187191
1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 155774665
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175033851
1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22277660
7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 14651864
1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22277712
1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one
CID 175146812
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one
CID 175127626

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one?
The IUPAC name of 7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one (CID 175132181) is 7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one.
What is the SMILES notation for 7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one?
The canonical SMILES for 7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one is CCn1cc(C(=O)/C=C/c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)C(C)C3)c(F)c21.
What is the InChIKey of 7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one?
The InChIKey is NWYGWDKMUYUJDV-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H29F2N3O4/c1-5-31-16-22(24(35)11-8-19-6-9-20(37-4)10-7-19)28(36)21-14-23(29)27(25(30)26(21)31)32-12-13-33(18(3)34)17(2)15-32/h6-11,14,16-17H,5,12-13,15H2,1-4H3/b11-8+.
What are the key properties of 7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one?
7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one has a molecular weight of 509.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one is sourced from PubChem (CID 175132181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).