1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone

C28H29N3O2 — CID 93006734

IUPAC1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)Cc3ccccc3)[C@@H](C)C1)=N2
InChIInChI=1S/C28H29N3O2/c1-19-10-12-25-23(15-19)28(29-24-11-9-20(2)16-26(24)33-25)30-13-14-31(21(3)18-30)27(32)17-22-7-5-4-6-8-22/h4-12,15-16,21H,13-14,17-18H2,1-3H3/t21-/m0/s1
InChIKeyNCDCCYVGCWADBA-NRFANRHFSA-N
MW439.56 g/mol
LogP5.26
Rot. Bonds2

About 1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone

1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone (PubChem CID 93006734) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
PubChem CID93006734
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)Cc3ccccc3)[C@@H](C)C1)=N2
InChIInChI=1S/C28H29N3O2/c1-19-10-12-25-23(15-19)28(29-24-11-9-20(2)16-26(24)33-25)30-13-14-31(21(3)18-30)27(32)17-22-7-5-4-6-8-22/h4-12,15-16,21H,13-14,17-18H2,1-3H3/t21-/m0/s1
InChIKeyNCDCCYVGCWADBA-NRFANRHFSA-N
XLogP5.26
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 42689083
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
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
2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 93006602
1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006578
(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 93006762
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
N-ethyl-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689571
1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42688784
1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42688968
6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine
CID 42689905

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone (CID 93006734) is 1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone is Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)Cc3ccccc3)[C@@H](C)C1)=N2.
What is the InChIKey of 1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is NCDCCYVGCWADBA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-10-12-25-23(15-19)28(29-24-11-9-20(2)16-26(24)33-25)30-13-14-31(21(3)18-30)27(32)17-22-7-5-4-6-8-22/h4-12,15-16,21H,13-14,17-18H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone?
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 439.56 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 93006734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).