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

C28H29N3O3 — CID 3552821

IUPAC7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C28H29N3O3/c1-20-7-12-25-26(17-20)34-19-27(32)31(25)18-22-8-10-23(11-9-22)28(33)30-15-13-29(14-16-30)24-6-4-3-5-21(24)2/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyWQWGWTILADQVKG-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.19
Rot. Bonds4

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

7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 3552821) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
PubChem CID3552821
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C28H29N3O3/c1-20-7-12-25-26(17-20)34-19-27(32)31(25)18-22-8-10-23(11-9-22)28(33)30-15-13-29(14-16-30)24-6-4-3-5-21(24)2/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyWQWGWTILADQVKG-UHFFFAOYSA-N
XLogP4.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 3640515
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-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4580292
4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one
CID 4518652
4-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propylbenzamide
CID 4256627
7-methyl-4-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4557344
2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 4245676
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 7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one (CID 3552821) is 7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one is Cc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)cc1.
What is the InChIKey of 7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is WQWGWTILADQVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20-7-12-25-26(17-20)34-19-27(32)31(25)18-22-8-10-23(11-9-22)28(33)30-15-13-29(14-16-30)24-6-4-3-5-21(24)2/h3-12,17H,13-16,18-19H2,1-2H3.
What are the key properties of 7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one?
7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 455.56 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3552821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).