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

C24H24F4N4O3S — CID 23726504

IUPAC1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-11-(2,2,2-trifluoroacetyl)-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]1N2C(=O)C(F)(F)F
InChIInChI=1S/C24H24F4N4O3S/c1-2-36-20-12-19-16(11-17(20)31-23(35)29-14-9-7-13(25)8-10-14)30-21(33)15-5-3-4-6-18(15)32(19)22(34)24(26,27)28/h7-12,15,18H,2-6H2,1H3,(H,30,33)(H2,29,31,35)/t15-,18+/m1/s1
InChIKeyYLTHPHXUGNXTJU-QAPCUYQASA-N
MW524.54 g/mol
LogP5.99
Rot. Bonds4

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

1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-11-(2,2,2-trifluoroacetyl)-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 23726504) has the molecular formula C24H24F4N4O3S and a molecular weight of 524.54 g/mol. Its IUPAC name is 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-11-(2,2,2-trifluoroacetyl)-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-6-oxo-11-(2,2,2-trifluoroacetyl)-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID23726504
Molecular FormulaC24H24F4N4O3S
Molecular Weight524.54 g/mol
Exact Mass524.15
IUPAC Name1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-11-(2,2,2-trifluoroacetyl)-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]1N2C(=O)C(F)(F)F
InChIInChI=1S/C24H24F4N4O3S/c1-2-36-20-12-19-16(11-17(20)31-23(35)29-14-9-7-13(25)8-10-14)30-21(33)15-5-3-4-6-18(15)32(19)22(34)24(26,27)28/h7-12,15,18H,2-6H2,1H3,(H,30,33)(H2,29,31,35)/t15-,18+/m1/s1
InChIKeyYLTHPHXUGNXTJU-QAPCUYQASA-N
XLogP5.99
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-11-(2,2,2-trifluoroacetyl)-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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Related Compounds

3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-5-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-one
CID 21937704
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
N-[6-(Cyclohexylsulfanyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-2,6-difluorobenzamide
CID 35397621
N-[6-(Cyclohexylsulfanyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-2-(3-fluorophenyl)acetamide
CID 50744195
N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide
CID 50744208
N-{6-[(4-fluorophenyl)sulfonyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-5-yl}-1-cyclohexanecarboxamide
CID 50824192
1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea
CID 101436756
N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide
CID 101436759
1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea
CID 101436760
1-[(6aR,10aS)-11-[(3-chlorophenyl)methyl]-2-ethylsulfanyl-6-oxo-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
CID 101452493
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
1-(2-Ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea
CID 101452496

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-11-(2,2,2-trifluoroacetyl)-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-6-oxo-11-(2,2,2-trifluoroacetyl)-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea (CID 23726504) is 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-11-(2,2,2-trifluoroacetyl)-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-6-oxo-11-(2,2,2-trifluoroacetyl)-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-6-oxo-11-(2,2,2-trifluoroacetyl)-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]1N2C(=O)C(F)(F)F.
What is the InChIKey of 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-11-(2,2,2-trifluoroacetyl)-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is YLTHPHXUGNXTJU-QAPCUYQASA-N. The full InChI is InChI=1S/C24H24F4N4O3S/c1-2-36-20-12-19-16(11-17(20)31-23(35)29-14-9-7-13(25)8-10-14)30-21(33)15-5-3-4-6-18(15)32(19)22(34)24(26,27)28/h7-12,15,18H,2-6H2,1H3,(H,30,33)(H2,29,31,35)/t15-,18+/m1/s1.
What are the key properties of 1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-11-(2,2,2-trifluoroacetyl)-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea?
1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-11-(2,2,2-trifluoroacetyl)-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 524.54 g/mol, XLogP of 5.99, 4 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-6-oxo-11-(2,2,2-trifluoroacetyl)-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 23726504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).