4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide

C27H28N4O4 — CID 42875936

IUPAC4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccccc3OC)C(C)C1)=Nc1ccccc1O2
InChIInChI=1S/C27H28N4O4/c1-18-17-30(14-15-31(18)27(32)29-21-8-4-6-10-24(21)34-3)26-20-16-19(33-2)12-13-23(20)35-25-11-7-5-9-22(25)28-26/h4-13,16,18H,14-15,17H2,1-3H3,(H,29,32)
InChIKeyLXLAHNGZKJKJGE-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.13
Rot. Bonds3

About 4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide

4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 42875936) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
PubChem CID42875936
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccccc3OC)C(C)C1)=Nc1ccccc1O2
InChIInChI=1S/C27H28N4O4/c1-18-17-30(14-15-31(18)27(32)29-21-8-4-6-10-24(21)34-3)26-20-16-19(33-2)12-13-23(20)35-25-11-7-5-9-22(25)28-26/h4-13,16,18H,14-15,17H2,1-3H3,(H,29,32)
InChIKeyLXLAHNGZKJKJGE-UHFFFAOYSA-N
XLogP5.13
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006931
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875976
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42689540
benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006496
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
(2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006927
1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one
CID 42688599
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 42875915
N-ethyl-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689571
2-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006717

Frequently Asked Questions

What is the IUPAC name of 4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide (CID 42875936) is 4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide is COc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccccc3OC)C(C)C1)=Nc1ccccc1O2.
What is the InChIKey of 4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is LXLAHNGZKJKJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-18-17-30(14-15-31(18)27(32)29-21-8-4-6-10-24(21)34-3)26-20-16-19(33-2)12-13-23(20)35-25-11-7-5-9-22(25)28-26/h4-13,16,18H,14-15,17H2,1-3H3,(H,29,32).
What are the key properties of 4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42875936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).