3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one

C28H29N3O3 — CID 53037539

IUPAC3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one
SMILESCCN1C(=O)c2ccccc2Oc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cc21
InChIInChI=1S/C28H29N3O3/c1-4-31-24-18-21(11-12-26(24)34-25-8-6-5-7-22(25)28(31)33)27(32)30-15-13-29(14-16-30)23-17-19(2)9-10-20(23)3/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyYOKPMEVXJJFFCB-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.04
Rot. Bonds3

About 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one

3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one (PubChem CID 53037539) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one
PubChem CID53037539
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one
SMILESCCN1C(=O)c2ccccc2Oc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cc21
InChIInChI=1S/C28H29N3O3/c1-4-31-24-18-21(11-12-26(24)34-25-8-6-5-7-22(25)28(31)33)27(32)30-15-13-29(14-16-30)23-17-19(2)9-10-20(23)3/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyYOKPMEVXJJFFCB-UHFFFAOYSA-N
XLogP5.04
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one (CID 53037539) is 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one is CCN1C(=O)c2ccccc2Oc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cc21.
What is the InChIKey of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is YOKPMEVXJJFFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-4-31-24-18-21(11-12-26(24)34-25-8-6-5-7-22(25)28(31)33)27(32)30-15-13-29(14-16-30)23-17-19(2)9-10-20(23)3/h5-12,17-18H,4,13-16H2,1-3H3.
What are the key properties of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one?
3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 455.56 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53037539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).