(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide

C28H30N4O4 — CID 93006931

IUPAC(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(C)cc43)C[C@H]2C)c(OC)c1
InChIInChI=1S/C28H30N4O4/c1-18-9-12-24-21(15-18)27(29-22-7-5-6-8-25(22)36-24)31-13-14-32(19(2)17-31)28(33)30-23-11-10-20(34-3)16-26(23)35-4/h5-12,15-16,19H,13-14,17H2,1-4H3,(H,30,33)/t19-/m1/s1
InChIKeyNWLIAEUALSYJEM-LJQANCHMSA-N
MW486.57 g/mol
LogP5.43
Rot. Bonds3

About (2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide

(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (PubChem CID 93006931) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is (2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
PubChem CID93006931
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(C)cc43)C[C@H]2C)c(OC)c1
InChIInChI=1S/C28H30N4O4/c1-18-9-12-24-21(15-18)27(29-22-7-5-6-8-25(22)36-24)31-13-14-32(19(2)17-31)28(33)30-23-11-10-20(34-3)16-26(23)35-4/h5-12,15-16,19H,13-14,17H2,1-4H3,(H,30,33)/t19-/m1/s1
InChIKeyNWLIAEUALSYJEM-LJQANCHMSA-N
XLogP5.43
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875936
(2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006927
N-ethyl-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689571
N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689570
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
6-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 42689906
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 93007060
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875976
1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42688784
2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 93006602

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The IUPAC name of (2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (CID 93006931) is (2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(C)cc43)C[C@H]2C)c(OC)c1.
What is the InChIKey of (2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The InChIKey is NWLIAEUALSYJEM-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-18-9-12-24-21(15-18)27(29-22-7-5-6-8-25(22)36-24)31-13-14-32(19(2)17-31)28(33)30-23-11-10-20(34-3)16-26(23)35-4/h5-12,15-16,19H,13-14,17H2,1-4H3,(H,30,33)/t19-/m1/s1.
What are the key properties of (2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 93006931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).