1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C24H29N3O3 — CID 42688847

IUPAC1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C24H29N3O3/c1-24(2,3)16-21(28)26-12-14-27(15-13-26)23-17-8-7-11-20(29-4)22(17)30-19-10-6-5-9-18(19)25-23/h5-11H,12-16H2,1-4H3
InChIKeyKRZNZHJJZPNOEQ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.46
Rot. Bonds2

About 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 42688847) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID42688847
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C24H29N3O3/c1-24(2,3)16-21(28)26-12-14-27(15-13-26)23-17-8-7-11-20(29-4)22(17)30-19-10-6-5-9-18(19)25-23/h5-11H,12-16H2,1-4H3
InChIKeyKRZNZHJJZPNOEQ-UHFFFAOYSA-N
XLogP4.46
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688840
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 42688928
(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688915
[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688926
10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
CID 42689884
benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006649
1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone
CID 167859936
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42689540
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875976
(3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688888
10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 42689875

Frequently Asked Questions

What is the IUPAC name of 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 42688847) is 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one is COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is KRZNZHJJZPNOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-24(2,3)16-21(28)26-12-14-27(15-13-26)23-17-8-7-11-20(29-4)22(17)30-19-10-6-5-9-18(19)25-23/h5-11H,12-16H2,1-4H3.
What are the key properties of 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 407.51 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 42688847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).