6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine

C19H21N3O2 — CID 42688090

IUPAC6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)C(N1CCCNCC1)=Nc1ccccc1O2
InChIInChI=1S/C19H21N3O2/c1-23-14-7-8-17-15(13-14)19(22-11-4-9-20-10-12-22)21-16-5-2-3-6-18(16)24-17/h2-3,5-8,13,20H,4,9-12H2,1H3
InChIKeyMJZUMTCNCXAHFR-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.17
Rot. Bonds1

About 6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine

6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine (PubChem CID 42688090) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine
PubChem CID42688090
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)C(N1CCCNCC1)=Nc1ccccc1O2
InChIInChI=1S/C19H21N3O2/c1-23-14-7-8-17-15(13-14)19(22-11-4-9-20-10-12-22)21-16-5-2-3-6-18(16)24-17/h2-3,5-8,13,20H,4,9-12H2,1H3
InChIKeyMJZUMTCNCXAHFR-UHFFFAOYSA-N
XLogP3.17
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
CID 42875797
8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine
CID 143306427
6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine
CID 42689781
cyclopropyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688563
cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688562
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
(2,6-difluorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688650
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 42685307
2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 42689010
1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42688442
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine (CID 42688090) is 6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine is COc1ccc2c(c1)C(N1CCCNCC1)=Nc1ccccc1O2.
What is the InChIKey of 6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine?
The InChIKey is MJZUMTCNCXAHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-23-14-7-8-17-15(13-14)19(22-11-4-9-20-10-12-22)21-16-5-2-3-6-18(16)24-17/h2-3,5-8,13,20H,4,9-12H2,1H3.
What are the key properties of 6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine?
6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine has a molecular weight of 323.40 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 42688090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).