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

C22H25FN4O2S — CID 23726503

IUPAC1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
SMILESCCSc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)[C@@H]1CCCC[C@@H]1N2
InChIInChI=1S/C22H25FN4O2S/c1-2-30-20-12-18-17(26-21(28)15-5-3-4-6-16(15)25-18)11-19(20)27-22(29)24-14-9-7-13(23)8-10-14/h7-12,15-16,25H,2-6H2,1H3,(H,26,28)(H2,24,27,29)/t15-,16+/m1/s1
InChIKeyQZUBIBQBUJNGEB-CVEARBPZSA-N
MW428.53 g/mol
LogP5.50
Rot. Bonds4

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

1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 23726503) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID23726503
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
SMILESCCSc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)[C@@H]1CCCC[C@@H]1N2
InChIInChI=1S/C22H25FN4O2S/c1-2-30-20-12-18-17(26-21(28)15-5-3-4-6-16(15)25-18)11-19(20)27-22(29)24-14-9-7-13(23)8-10-14/h7-12,15-16,25H,2-6H2,1H3,(H,26,28)(H2,24,27,29)/t15-,16+/m1/s1
InChIKeyQZUBIBQBUJNGEB-CVEARBPZSA-N
XLogP5.50
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[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-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea (CID 23726503) is 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea is CCSc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)[C@@H]1CCCC[C@@H]1N2.
What is the InChIKey of 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is QZUBIBQBUJNGEB-CVEARBPZSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-2-30-20-12-18-17(26-21(28)15-5-3-4-6-16(15)25-18)11-19(20)27-22(29)24-14-9-7-13(23)8-10-14/h7-12,15-16,25H,2-6H2,1H3,(H,26,28)(H2,24,27,29)/t15-,16+/m1/s1.
What are the key properties of 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 428.53 g/mol, XLogP of 5.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 23726503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).