6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine

C20H23N3O2 — CID 42875797

IUPAC6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)C(N1CCCNCC1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C20H23N3O2/c1-14-4-6-17-19(12-14)25-18-7-5-15(24-2)13-16(18)20(22-17)23-10-3-8-21-9-11-23/h4-7,12-13,21H,3,8-11H2,1-2H3
InChIKeyHWPTYVNAXTUXQV-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.48
Rot. Bonds1

About 6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine

6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine (PubChem CID 42875797) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
PubChem CID42875797
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)C(N1CCCNCC1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C20H23N3O2/c1-14-4-6-17-19(12-14)25-18-7-5-15(24-2)13-16(18)20(22-17)23-10-3-8-21-9-11-23/h4-7,12-13,21H,3,8-11H2,1-2H3
InChIKeyHWPTYVNAXTUXQV-UHFFFAOYSA-N
XLogP3.48
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine
CID 42688090
2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 42688776
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42689483
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42688823
N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42875966
2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 93006602
1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42688784
6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
CID 93007031
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42689119
8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine
CID 143306427
[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42875852

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine (CID 42875797) is 6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine is COc1ccc2c(c1)C(N1CCCNCC1)=Nc1ccc(C)cc1O2.
What is the InChIKey of 6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine?
The InChIKey is HWPTYVNAXTUXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-4-6-17-19(12-14)25-18-7-5-15(24-2)13-16(18)20(22-17)23-10-3-8-21-9-11-23/h4-7,12-13,21H,3,8-11H2,1-2H3.
What are the key properties of 6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine?
6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine has a molecular weight of 337.42 g/mol, XLogP of 3.48, 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-methoxy-2-methylbenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 42875797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).