1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea

C29H30F2N4O2S — CID 101452494

IUPAC1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
SMILESCCSc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)[C@@H]1CCCC[C@@H]1N2Cc1ccc(F)cc1
InChIInChI=1S/C29H30F2N4O2S/c1-2-38-27-16-26-23(15-24(27)34-29(37)32-21-13-11-20(31)12-14-21)33-28(36)22-5-3-4-6-25(22)35(26)17-18-7-9-19(30)10-8-18/h7-16,22,25H,2-6,17H2,1H3,(H,33,36)(H2,32,34,37)/t22-,25+/m1/s1
InChIKeyWLKSJKUOMWHNIU-RDGATRHJSA-N
MW536.65 g/mol
LogP7.24
Rot. Bonds6

About 1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea

1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 101452494) has the molecular formula C29H30F2N4O2S and a molecular weight of 536.65 g/mol. Its IUPAC name is 1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID101452494
Molecular FormulaC29H30F2N4O2S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC Name1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
SMILESCCSc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)[C@@H]1CCCC[C@@H]1N2Cc1ccc(F)cc1
InChIInChI=1S/C29H30F2N4O2S/c1-2-38-27-16-26-23(15-24(27)34-29(37)32-21-13-11-20(31)12-14-21)33-28(36)22-5-3-4-6-25(22)35(26)17-18-7-9-19(30)10-8-18/h7-16,22,25H,2-6,17H2,1H3,(H,33,36)(H2,32,34,37)/t22-,25+/m1/s1
InChIKeyWLKSJKUOMWHNIU-RDGATRHJSA-N
XLogP7.24
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea (CID 101452494) is 1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea is CCSc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)[C@@H]1CCCC[C@@H]1N2Cc1ccc(F)cc1.
What is the InChIKey of 1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is WLKSJKUOMWHNIU-RDGATRHJSA-N. The full InChI is InChI=1S/C29H30F2N4O2S/c1-2-38-27-16-26-23(15-24(27)34-29(37)32-21-13-11-20(31)12-14-21)33-28(36)22-5-3-4-6-25(22)35(26)17-18-7-9-19(30)10-8-18/h7-16,22,25H,2-6,17H2,1H3,(H,33,36)(H2,32,34,37)/t22-,25+/m1/s1.
What are the key properties of 1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 536.65 g/mol, XLogP of 7.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,10aS)-2-ethylsulfanyl-11-[(4-fluorophenyl)methyl]-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 101452494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).