3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one

C19H18BrClN2O2 — CID 172595845

IUPAC3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one
SMILESCC(=O)c1c(NC2=CC=C(Cl)CC2C)[nH]c2c(Br)ccc(C)c2c1=O
InChIInChI=1S/C19H18BrClN2O2/c1-9-4-6-13(20)17-15(9)18(25)16(11(3)24)19(23-17)22-14-7-5-12(21)8-10(14)2/h4-7,10H,8H2,1-3H3,(H2,22,23,25)
InChIKeyCVIIGOVCDDFVOQ-UHFFFAOYSA-N
MW421.72 g/mol
LogP5.26
Rot. Bonds3

About 3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one

3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one (PubChem CID 172595845) has the molecular formula C19H18BrClN2O2 and a molecular weight of 421.72 g/mol. Its IUPAC name is 3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one
PubChem CID172595845
Molecular FormulaC19H18BrClN2O2
Molecular Weight421.72 g/mol
Exact Mass420.02
IUPAC Name3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one
SMILESCC(=O)c1c(NC2=CC=C(Cl)CC2C)[nH]c2c(Br)ccc(C)c2c1=O
InChIInChI=1S/C19H18BrClN2O2/c1-9-4-6-13(20)17-15(9)18(25)16(11(3)24)19(23-17)22-14-7-5-12(21)8-10(14)2/h4-7,10H,8H2,1-3H3,(H2,22,23,25)
InChIKeyCVIIGOVCDDFVOQ-UHFFFAOYSA-N
XLogP5.26
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.72
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one (CID 172595845) is 3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one is CC(=O)c1c(NC2=CC=C(Cl)CC2C)[nH]c2c(Br)ccc(C)c2c1=O.
What is the InChIKey of 3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one?
The InChIKey is CVIIGOVCDDFVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O2/c1-9-4-6-13(20)17-15(9)18(25)16(11(3)24)19(23-17)22-14-7-5-12(21)8-10(14)2/h4-7,10H,8H2,1-3H3,(H2,22,23,25).
What are the key properties of 3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one?
3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one has a molecular weight of 421.72 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-bromo-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-5-methyl-1H-quinolin-4-one is sourced from PubChem (CID 172595845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).