6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine

C26H26FN3O4S — CID 93007006

IUPAC6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(S(=O)(=O)c2ccc(C)c(F)c2)[C@H](C)C1
InChIInChI=1S/C26H26FN3O4S/c1-17-8-10-20(15-22(17)27)35(31,32)30-13-12-29(16-18(30)2)26-21-11-9-19(33-3)14-25(21)34-24-7-5-4-6-23(24)28-26/h4-11,14-15,18H,12-13,16H2,1-3H3/t18-/m1/s1
InChIKeyCXACBPIGJCOJHP-GOSISDBHSA-N
MW495.58 g/mol
LogP4.72
Rot. Bonds3

About 6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine

6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine (PubChem CID 93007006) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
PubChem CID93007006
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC Name6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(S(=O)(=O)c2ccc(C)c(F)c2)[C@H](C)C1
InChIInChI=1S/C26H26FN3O4S/c1-17-8-10-20(15-22(17)27)35(31,32)30-13-12-29(16-18(30)2)26-21-11-9-19(33-3)14-25(21)34-24-7-5-4-6-23(24)28-26/h4-11,14-15,18H,12-13,16H2,1-3H3/t18-/m1/s1
InChIKeyCXACBPIGJCOJHP-GOSISDBHSA-N
XLogP4.72
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93006996
6-[4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-10-methoxybenzo[b][1,4]benzoxazepine
CID 42689876
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
2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 42876000
10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 42689875
2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 42875838
6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
CID 93007031
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688520
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 42875833
6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine
CID 42689781
(2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688428

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine (CID 93007006) is 6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine is COc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(S(=O)(=O)c2ccc(C)c(F)c2)[C@H](C)C1.
What is the InChIKey of 6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine?
The InChIKey is CXACBPIGJCOJHP-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-17-8-10-20(15-22(17)27)35(31,32)30-13-12-29(16-18(30)2)26-21-11-9-19(33-3)14-25(21)34-24-7-5-4-6-23(24)28-26/h4-11,14-15,18H,12-13,16H2,1-3H3/t18-/m1/s1.
What are the key properties of 6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine?
6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine has a molecular weight of 495.58 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 93007006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).