[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone

C27H27N3O4 — CID 42875852

IUPAC[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCN(C(=O)c2ccccc2OC)CC1
InChIInChI=1S/C27H27N3O4/c1-18-8-11-22-25(16-18)34-24-17-19(32-2)9-10-20(24)26(28-22)29-12-14-30(15-13-29)27(31)21-6-4-5-7-23(21)33-3/h4-11,16-17H,12-15H2,1-3H3
InChIKeyPMGJUJCLKHGCMG-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.65
Rot. Bonds3

About [4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone

[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 42875852) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID42875852
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCN(C(=O)c2ccccc2OC)CC1
InChIInChI=1S/C27H27N3O4/c1-18-8-11-22-25(16-18)34-24-17-19(32-2)9-10-20(24)26(28-22)29-12-14-30(15-13-29)27(31)21-6-4-5-7-23(21)33-3/h4-11,16-17H,12-15H2,1-3H3
InChIKeyPMGJUJCLKHGCMG-UHFFFAOYSA-N
XLogP4.65
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688542
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
N-(2,4-dimethoxyphenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42689370
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688388
N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689342
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688520
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42875929
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42688823
2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 42688776
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622

Frequently Asked Questions

What is the IUPAC name of [4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone (CID 42875852) is [4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone is COc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCN(C(=O)c2ccccc2OC)CC1.
What is the InChIKey of [4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is PMGJUJCLKHGCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-18-8-11-22-25(16-18)34-24-17-19(32-2)9-10-20(24)26(28-22)29-12-14-30(15-13-29)27(31)21-6-4-5-7-23(21)33-3/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of [4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone?
[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 457.53 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 42875852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).