benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate

C27H27N3O4 — CID 93006649

IUPACbenzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
SMILESCOc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)OCc2ccccc2)[C@H](C)C1
InChIInChI=1S/C27H27N3O4/c1-19-17-29(15-16-30(19)27(31)33-18-20-9-4-3-5-10-20)26-21-11-8-14-24(32-2)25(21)34-23-13-7-6-12-22(23)28-26/h3-14,19H,15-18H2,1-2H3/t19-/m1/s1
InChIKeyHGXYFLCWVZYTOP-LJQANCHMSA-N
MW457.53 g/mol
LogP5.22
Rot. Bonds3

About benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate

benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 93006649) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
PubChem CID93006649
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Namebenzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
SMILESCOc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)OCc2ccccc2)[C@H](C)C1
InChIInChI=1S/C27H27N3O4/c1-19-17-29(15-16-30(19)27(31)33-18-20-9-4-3-5-10-20)26-21-11-8-14-24(32-2)25(21)34-23-13-7-6-12-22(23)28-26/h3-14,19H,15-18H2,1-2H3/t19-/m1/s1
InChIKeyHGXYFLCWVZYTOP-LJQANCHMSA-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

benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006496
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42689540
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875976
(3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688888
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
6-[4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-10-methoxybenzo[b][1,4]benzoxazepine
CID 42689876
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
(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688840
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875936

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate (CID 93006649) is benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate is COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)OCc2ccccc2)[C@H](C)C1.
What is the InChIKey of benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is HGXYFLCWVZYTOP-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19-17-29(15-16-30(19)27(31)33-18-20-9-4-3-5-10-20)26-21-11-8-14-24(32-2)25(21)34-23-13-7-6-12-22(23)28-26/h3-14,19H,15-18H2,1-2H3/t19-/m1/s1.
What are the key properties of benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate?
benzyl (2R)-4-(10-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 (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 93006649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).