1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one

C29H31N3O2 — CID 42688968

IUPAC1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C2=Nc3ccccc3Oc3ccc(C)cc32)CC1C)c1ccccc1
InChIInChI=1S/C29H31N3O2/c1-4-23(22-10-6-5-7-11-22)29(33)32-17-16-31(19-21(32)3)28-24-18-20(2)14-15-26(24)34-27-13-9-8-12-25(27)30-28/h5-15,18,21,23H,4,16-17,19H2,1-3H3
InChIKeyNXLJUPMGGSUWEI-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.91
Rot. Bonds3

About 1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one

1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 42688968) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID42688968
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C2=Nc3ccccc3Oc3ccc(C)cc32)CC1C)c1ccccc1
InChIInChI=1S/C29H31N3O2/c1-4-23(22-10-6-5-7-11-22)29(33)32-17-16-31(19-21(32)3)28-24-18-20(2)14-15-26(24)34-27-13-9-8-12-25(27)30-28/h5-15,18,21,23H,4,16-17,19H2,1-3H3
InChIKeyNXLJUPMGGSUWEI-UHFFFAOYSA-N
XLogP5.91
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one
CID 42688599
N-ethyl-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689571
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93006734
(2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006927
N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689570
[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688981
6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine
CID 42689905
2-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006717
2-(3-methoxyphenyl)-1-[(2S)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006718
(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006931
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 42689083

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one (CID 42688968) is 1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(C2=Nc3ccccc3Oc3ccc(C)cc32)CC1C)c1ccccc1.
What is the InChIKey of 1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is NXLJUPMGGSUWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-4-23(22-10-6-5-7-11-22)29(33)32-17-16-31(19-21(32)3)28-24-18-20(2)14-15-26(24)34-27-13-9-8-12-25(27)30-28/h5-15,18,21,23H,4,16-17,19H2,1-3H3.
What are the key properties of 1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one?
1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 453.59 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 42688968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).