4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide

C25H24N4O2 — CID 42689553

IUPAC4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
SMILESCc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccccc3)CC1)=Nc1ccccc1O2
InChIInChI=1S/C25H24N4O2/c1-18-11-12-22-20(17-18)24(27-21-9-5-6-10-23(21)31-22)28-13-15-29(16-14-28)25(30)26-19-7-3-2-4-8-19/h2-12,17H,13-16H2,1H3,(H,26,30)
InChIKeyQPMDHBKWRHUFBG-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.03
Rot. Bonds1

About 4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide

4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide (PubChem CID 42689553) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
PubChem CID42689553
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
SMILESCc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccccc3)CC1)=Nc1ccccc1O2
InChIInChI=1S/C25H24N4O2/c1-18-11-12-22-20(17-18)24(27-21-9-5-6-10-23(21)31-22)28-13-15-29(16-14-28)25(30)26-19-7-3-2-4-8-19/h2-12,17H,13-16H2,1H3,(H,26,30)
InChIKeyQPMDHBKWRHUFBG-UHFFFAOYSA-N
XLogP5.03
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689627
4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 46335361
4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42689483
N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689570
[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42689049
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42689674
4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42689129
N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42875966
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-prop-2-enyl-1,4-diazepane-1-carboxamide
CID 42689682
N-(4-chlorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689286
N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689300
N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689615

Frequently Asked Questions

What is the IUPAC name of 4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide (CID 42689553) is 4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide is Cc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccccc3)CC1)=Nc1ccccc1O2.
What is the InChIKey of 4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide?
The InChIKey is QPMDHBKWRHUFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-18-11-12-22-20(17-18)24(27-21-9-5-6-10-23(21)31-22)28-13-15-29(16-14-28)25(30)26-19-7-3-2-4-8-19/h2-12,17H,13-16H2,1H3,(H,26,30).
What are the key properties of 4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide?
4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 42689553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).