6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one

C24H23ClN4O3 — CID 10411501

IUPAC6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CC(=O)c4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1
InChIInChI=1S/C24H23ClN4O3/c1-15-2-4-17-20(6-5-18(25)24(17)26-15)29-10-8-28(9-11-29)13-21(30)16-3-7-22-19(12-16)27-23(31)14-32-22/h2-7,12H,8-11,13-14H2,1H3,(H,27,31)
InChIKeyQNTKECVEOYENQV-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.53
Rot. Bonds4

About 6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one

6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10411501) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID10411501
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CC(=O)c4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1
InChIInChI=1S/C24H23ClN4O3/c1-15-2-4-17-20(6-5-18(25)24(17)26-15)29-10-8-28(9-11-29)13-21(30)16-3-7-22-19(12-16)27-23(31)14-32-22/h2-7,12H,8-11,13-14H2,1H3,(H,27,31)
InChIKeyQNTKECVEOYENQV-UHFFFAOYSA-N
XLogP3.53
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 10433062
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 21263905
5-(2-chloro-4-fluorophenyl)-5-methyl-3-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]imidazolidine-2,4-dione
CID 56517757
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211607
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55442082
6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107998237
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate
CID 8819039

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one (CID 10411501) is 6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(N3CCN(CC(=O)c4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1.
What is the InChIKey of 6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QNTKECVEOYENQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-15-2-4-17-20(6-5-18(25)24(17)26-15)29-10-8-28(9-11-29)13-21(30)16-3-7-22-19(12-16)27-23(31)14-32-22/h2-7,12H,8-11,13-14H2,1H3,(H,27,31).
What are the key properties of 6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 450.93 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(8-chloro-2-methylquinolin-5-yl)piperazin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10411501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).