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

C27H28N4O3 — CID 42689483

IUPAC4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccc(C)cc3)CC1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C27H28N4O3/c1-18-4-7-20(8-5-18)28-27(32)31-14-12-30(13-15-31)26-22-17-21(33-3)9-11-24(22)34-25-16-19(2)6-10-23(25)29-26/h4-11,16-17H,12-15H2,1-3H3,(H,28,32)
InChIKeyBVLCKXFJIBFSIO-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.35
Rot. Bonds2

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

4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 42689483) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID42689483
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccc(C)cc3)CC1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C27H28N4O3/c1-18-4-7-20(8-5-18)28-27(32)31-14-12-30(13-15-31)26-22-17-21(33-3)9-11-24(22)34-25-16-19(2)6-10-23(25)29-26/h4-11,16-17H,12-15H2,1-3H3,(H,28,32)
InChIKeyBVLCKXFJIBFSIO-UHFFFAOYSA-N
XLogP5.35
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-phenylpiperazine-1-carboxamide
CID 42689627
N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42875929
2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 42688776
N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689342
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689553
N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689446
N-(2,4-dimethoxyphenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42689370
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689300
N-(4-chlorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689286

Frequently Asked Questions

What is the IUPAC name of 4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide (CID 42689483) is 4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide is COc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccc(C)cc3)CC1)=Nc1ccc(C)cc1O2.
What is the InChIKey of 4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is BVLCKXFJIBFSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18-4-7-20(8-5-18)28-27(32)31-14-12-30(13-15-31)26-22-17-21(33-3)9-11-24(22)34-25-16-19(2)6-10-23(25)29-26/h4-11,16-17H,12-15H2,1-3H3,(H,28,32).
What are the key properties of 4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide?
4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42689483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).