8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide

C24H24FN3O5S — CID 57330420

IUPAC8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide
SMILESC=CCN1C(=O)CN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C1C
InChIInChI=1S/C24H24FN3O5S/c1-5-10-27-14(2)17-11-18-20(12-19(17)28(13-21(27)29)34(4,31)32)33-23(22(18)24(30)26-3)15-6-8-16(25)9-7-15/h5-9,11-12,14H,1,10,13H2,2-4H3,(H,26,30)
InChIKeyJOZHBHHXSCHGRD-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.45
Rot. Bonds5

About 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide

8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide (PubChem CID 57330420) has the molecular formula C24H24FN3O5S and a molecular weight of 485.54 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide.

Molecular Properties

Compound Name8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide
PubChem CID57330420
Molecular FormulaC24H24FN3O5S
Molecular Weight485.54 g/mol
Exact Mass485.14
IUPAC Name8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide
SMILESC=CCN1C(=O)CN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C1C
InChIInChI=1S/C24H24FN3O5S/c1-5-10-27-14(2)17-11-18-20(12-19(17)28(13-21(27)29)34(4,31)32)33-23(22(18)24(30)26-3)15-6-8-16(25)9-7-15/h5-9,11-12,14H,1,10,13H2,2-4H3,(H,26,30)
InChIKeyJOZHBHHXSCHGRD-UHFFFAOYSA-N
XLogP3.45
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide 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

8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330363
8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
(3S,5S)-3-(dimethylphosphorylmethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70801045
8-(4-fluorophenyl)-7-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-3,7-dicarboxamide
CID 121481130
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide
CID 69191034
3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57331113
(3S,5S)-8-(4-fluorophenyl)-N,5-dimethyl-3-[[(S)-methylsulfinyl]methyl]-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70801041
2-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 57330361
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70800874
(3R,5S)-8-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-1-methylsulfonyl-3-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70800873
1-[4-cyclopropyl-8-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepin-7-yl]-N-methylethenamine
CID 121481087

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide?
The IUPAC name of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide (CID 57330420) is 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide.
What is the SMILES notation for 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide?
The canonical SMILES for 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide is C=CCN1C(=O)CN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C1C.
What is the InChIKey of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide?
The InChIKey is JOZHBHHXSCHGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5S/c1-5-10-27-14(2)17-11-18-20(12-19(17)28(13-21(27)29)34(4,31)32)33-23(22(18)24(30)26-3)15-6-8-16(25)9-7-15/h5-9,11-12,14H,1,10,13H2,2-4H3,(H,26,30).
What are the key properties of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide?
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide is sourced from PubChem (CID 57330420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).