4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide

C27H28N4O4 — CID 42875976

IUPAC4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2C)c1
InChIInChI=1S/C27H28N4O4/c1-18-17-30(14-15-31(18)27(32)28-19-8-6-9-20(16-19)33-2)26-21-10-7-13-24(34-3)25(21)35-23-12-5-4-11-22(23)29-26/h4-13,16,18H,14-15,17H2,1-3H3,(H,28,32)
InChIKeyYQNRBJYNBAMXFP-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.13
Rot. Bonds3

About 4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide

4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 42875976) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
PubChem CID42875976
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2C)c1
InChIInChI=1S/C27H28N4O4/c1-18-17-30(14-15-31(18)27(32)28-19-8-6-9-20(16-19)33-2)26-21-10-7-13-24(34-3)25(21)35-23-12-5-4-11-22(23)29-26/h4-13,16,18H,14-15,17H2,1-3H3,(H,28,32)
InChIKeyYQNRBJYNBAMXFP-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

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Related Compounds

4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42689540
4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875936
(3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688888
benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006649
(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 93006776
(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006931
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
6-[4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-10-methoxybenzo[b][1,4]benzoxazepine
CID 42689876
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

Frequently Asked Questions

What is the IUPAC name of 4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide (CID 42875976) is 4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2C)c1.
What is the InChIKey of 4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is YQNRBJYNBAMXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-18-17-30(14-15-31(18)27(32)28-19-8-6-9-20(16-19)33-2)26-21-10-7-13-24(34-3)25(21)35-23-12-5-4-11-22(23)29-26/h4-13,16,18H,14-15,17H2,1-3H3,(H,28,32).
What are the key properties of 4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-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-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42875976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).