10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine

C26H27N3O5S — CID 42689875

IUPAC10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESCOc1cccc(S(=O)(=O)N2CCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2C)c1
InChIInChI=1S/C26H27N3O5S/c1-18-17-28(14-15-29(18)35(30,31)20-9-6-8-19(16-20)32-2)26-21-10-7-13-24(33-3)25(21)34-23-12-5-4-11-22(23)27-26/h4-13,16,18H,14-15,17H2,1-3H3
InChIKeyXLVAAYQZHLBUKX-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.28
Rot. Bonds4

About 10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine

10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine (PubChem CID 42689875) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
PubChem CID42689875
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESCOc1cccc(S(=O)(=O)N2CCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2C)c1
InChIInChI=1S/C26H27N3O5S/c1-18-17-28(14-15-29(18)35(30,31)20-9-6-8-19(16-20)32-2)26-21-10-7-13-24(33-3)25(21)34-23-12-5-4-11-22(23)27-26/h4-13,16,18H,14-15,17H2,1-3H3
InChIKeyXLVAAYQZHLBUKX-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

Analyze 10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine with MolForge

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Related Compounds

6-[4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-10-methoxybenzo[b][1,4]benzoxazepine
CID 42689876
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875976
6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93007006
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42689540
6-[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93006996
6-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 42689906
6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 93007060
(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
10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
CID 42689884
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 42688928

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine?
The IUPAC name of 10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine (CID 42689875) is 10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine?
The canonical SMILES for 10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine is COc1cccc(S(=O)(=O)N2CCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2C)c1.
What is the InChIKey of 10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine?
The InChIKey is XLVAAYQZHLBUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-18-17-28(14-15-29(18)35(30,31)20-9-6-8-19(16-20)32-2)26-21-10-7-13-24(33-3)25(21)34-23-12-5-4-11-22(23)27-26/h4-13,16,18H,14-15,17H2,1-3H3.
What are the key properties of 10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine?
10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-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-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 42689875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).