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

C26H25ClN4O2 — CID 42689570

IUPACN-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccc(Cl)cc3)C(C)C1)=Nc1ccccc1O2
InChIInChI=1S/C26H25ClN4O2/c1-17-7-12-23-21(15-17)25(29-22-5-3-4-6-24(22)33-23)30-13-14-31(18(2)16-30)26(32)28-20-10-8-19(27)9-11-20/h3-12,15,18H,13-14,16H2,1-2H3,(H,28,32)
InChIKeyDKSVQQPZIIMKMS-UHFFFAOYSA-N
MW460.97 g/mol
LogP6.07
Rot. Bonds1

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

N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (PubChem CID 42689570) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
PubChem CID42689570
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC NameN-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccc(Cl)cc3)C(C)C1)=Nc1ccccc1O2
InChIInChI=1S/C26H25ClN4O2/c1-17-7-12-23-21(15-17)25(29-22-5-3-4-6-24(22)33-23)30-13-14-31(18(2)16-30)26(32)28-20-10-8-19(27)9-11-20/h3-12,15,18H,13-14,16H2,1-2H3,(H,28,32)
InChIKeyDKSVQQPZIIMKMS-UHFFFAOYSA-N
XLogP6.07
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006931
(2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 93006967
4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689553
N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689220
1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42688968
(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 93006776
[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688981
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93006734
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689627

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (CID 42689570) is N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is Cc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccc(Cl)cc3)C(C)C1)=Nc1ccccc1O2.
What is the InChIKey of N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The InChIKey is DKSVQQPZIIMKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-17-7-12-23-21(15-17)25(29-22-5-3-4-6-24(22)33-23)30-13-14-31(18(2)16-30)26(32)28-20-10-8-19(27)9-11-20/h3-12,15,18H,13-14,16H2,1-2H3,(H,28,32).
What are the key properties of N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 6.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 42689570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).