benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate

C27H27N3O4 — CID 93006496

IUPACbenzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)OCc3ccccc3)[C@@H](C)C1)=Nc1ccccc1O2
InChIInChI=1S/C27H27N3O4/c1-19-17-29(14-15-30(19)27(31)33-18-20-8-4-3-5-9-20)26-22-16-21(32-2)12-13-24(22)34-25-11-7-6-10-23(25)28-26/h3-13,16,19H,14-15,17-18H2,1-2H3/t19-/m0/s1
InChIKeyVOULWHAEYSNUSP-IBGZPJMESA-N
MW457.53 g/mol
LogP5.22
Rot. Bonds3

About benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate

benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 93006496) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
PubChem CID93006496
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Namebenzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)OCc3ccccc3)[C@@H](C)C1)=Nc1ccccc1O2
InChIInChI=1S/C27H27N3O4/c1-19-17-29(14-15-30(19)27(31)33-18-20-8-4-3-5-9-20)26-22-16-21(32-2)12-13-24(22)34-25-11-7-6-10-23(25)28-26/h3-13,16,19H,14-15,17-18H2,1-2H3/t19-/m0/s1
InChIKeyVOULWHAEYSNUSP-IBGZPJMESA-N
XLogP5.22
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006649
1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one
CID 42688599
4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875936
2-(3-methoxyphenyl)-1-[(2S)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006718
2-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006717
[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42688607
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006931
2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 93006602
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 42875833
cyclopropyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688563

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate (CID 93006496) is benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate is COc1ccc2c(c1)C(N1CCN(C(=O)OCc3ccccc3)[C@@H](C)C1)=Nc1ccccc1O2.
What is the InChIKey of benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is VOULWHAEYSNUSP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19-17-29(14-15-30(19)27(31)33-18-20-8-4-3-5-9-20)26-22-16-21(32-2)12-13-24(22)34-25-11-7-6-10-23(25)28-26/h3-13,16,19H,14-15,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate?
benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 93006496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).