4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one

C27H26ClN3O3 — CID 3640515

IUPAC4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C27H26ClN3O3/c1-19-6-11-24-25(16-19)34-18-26(32)31(24)17-20-7-9-21(10-8-20)27(33)30-14-12-29(13-15-30)23-5-3-2-4-22(23)28/h2-11,16H,12-15,17-18H2,1H3
InChIKeyBZOSARQQMRTRGV-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.54
Rot. Bonds4

About 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one

4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one (PubChem CID 3640515) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
PubChem CID3640515
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C27H26ClN3O3/c1-19-6-11-24-25(16-19)34-18-26(32)31(24)17-20-7-9-21(10-8-20)27(33)30-14-12-29(13-15-30)23-5-3-2-4-22(23)28/h2-11,16H,12-15,17-18H2,1H3
InChIKeyBZOSARQQMRTRGV-UHFFFAOYSA-N
XLogP4.54
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
CID 3552821
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4580292
4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4002457
4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4672436
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
7-methyl-4-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4557344
4-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propylbenzamide
CID 4256627
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4221499
N-(2-methoxyethyl)-4-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 3882899
4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012451
4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4018200
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one (CID 3640515) is 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is BZOSARQQMRTRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-19-6-11-24-25(16-19)34-18-26(32)31(24)17-20-7-9-21(10-8-20)27(33)30-14-12-29(13-15-30)23-5-3-2-4-22(23)28/h2-11,16H,12-15,17-18H2,1H3.
What are the key properties of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one?
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 475.98 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3640515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).