4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one

C28H29N3O3 — CID 4002457

IUPAC4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H29N3O3/c1-21-10-11-25-26(16-21)34-20-27(32)31(25)19-23-8-5-9-24(17-23)28(33)30-14-12-29(13-15-30)18-22-6-3-2-4-7-22/h2-11,16-17H,12-15,18-20H2,1H3
InChIKeyQDYVYOPRIPFXFF-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.88
Rot. Bonds5

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

4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one (PubChem CID 4002457) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
PubChem CID4002457
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H29N3O3/c1-21-10-11-25-26(16-21)34-20-27(32)31(25)19-23-8-5-9-24(17-23)28(33)30-14-12-29(13-15-30)18-22-6-3-2-4-7-22/h2-11,16-17H,12-15,18-20H2,1H3
InChIKeyQDYVYOPRIPFXFF-UHFFFAOYSA-N
XLogP3.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(4-benzylpiperazine-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]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 3640515
4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4573712
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 4221788
4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 7237068
7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39276711
6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
CID 3277029
[3-(benzenesulfonylmethyl)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46492077
7-methyl-4-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4557344
6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 3956137
3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255396
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one (CID 4002457) is 4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)OCC(=O)N2Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is QDYVYOPRIPFXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-21-10-11-25-26(16-21)34-20-27(32)31(25)19-23-8-5-9-24(17-23)28(33)30-14-12-29(13-15-30)18-22-6-3-2-4-7-22/h2-11,16-17H,12-15,18-20H2,1H3.
What are the key properties of 4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one?
4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 455.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 4002457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).