10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine

C26H27N3O5S — CID 42689884

IUPAC10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
SMILESCOc1ccc(S(=O)(=O)N2CCCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2)cc1
InChIInChI=1S/C26H27N3O5S/c1-32-19-11-13-20(14-12-19)35(30,31)29-16-6-15-28(17-18-29)26-21-7-5-10-24(33-2)25(21)34-23-9-4-3-8-22(23)27-26/h3-5,7-14H,6,15-18H2,1-2H3
InChIKeyBKOITBPZJOLZEG-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.28
Rot. Bonds4

About 10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine

10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine (PubChem CID 42689884) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
PubChem CID42689884
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
SMILESCOc1ccc(S(=O)(=O)N2CCCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2)cc1
InChIInChI=1S/C26H27N3O5S/c1-32-19-11-13-20(14-12-19)35(30,31)29-16-6-15-28(17-18-29)26-21-7-5-10-24(33-2)25(21)34-23-9-4-3-8-22(23)27-26/h3-5,7-14H,6,15-18H2,1-2H3
InChIKeyBKOITBPZJOLZEG-UHFFFAOYSA-N
XLogP4.28
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688915
6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine
CID 42689781
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 42688928
10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 42689875
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688847
[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688926
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42689540
(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688840
6-[4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-10-methoxybenzo[b][1,4]benzoxazepine
CID 42689876
N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 46335398
6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 42876022
4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 42875915

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine?
The IUPAC name of 10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine (CID 42689884) is 10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine?
The canonical SMILES for 10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine is COc1ccc(S(=O)(=O)N2CCCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2)cc1.
What is the InChIKey of 10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine?
The InChIKey is BKOITBPZJOLZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-32-19-11-13-20(14-12-19)35(30,31)29-16-6-15-28(17-18-29)26-21-7-5-10-24(33-2)25(21)34-23-9-4-3-8-22(23)27-26/h3-5,7-14H,6,15-18H2,1-2H3.
What are the key properties of 10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine?
10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine has a molecular weight of 493.59 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 42689884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).