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

C21H22FN3O4S — CID 57330421

IUPAC8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)NCCN3S(C)(=O)=O
InChIInChI=1S/C21H22FN3O4S/c1-12-15-10-16-18(11-17(15)25(9-8-24-12)30(3,27)28)29-20(19(16)21(26)23-2)13-4-6-14(22)7-5-13/h4-7,10-12,24H,8-9H2,1-3H3,(H,23,26)
InChIKeyIPKXOUYZNYYALY-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.03
Rot. Bonds3

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

8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide (PubChem CID 57330421) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide.

Molecular Properties

Compound Name8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide
PubChem CID57330421
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)NCCN3S(C)(=O)=O
InChIInChI=1S/C21H22FN3O4S/c1-12-15-10-16-18(11-17(15)25(9-8-24-12)30(3,27)28)29-20(19(16)21(26)23-2)13-4-6-14(22)7-5-13/h4-7,10-12,24H,8-9H2,1-3H3,(H,23,26)
InChIKeyIPKXOUYZNYYALY-UHFFFAOYSA-N
XLogP3.03
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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5-Cyclopropyl-6-{[(7-Fluoro-1-Hydroxy-1,3-Dihydro-2,1-Benzoxaborol-5-Yl)methyl](Methylsulfonyl)amino}-2-(4-Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide
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2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
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5-[3-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055483

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide?
The IUPAC name of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide (CID 57330421) is 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide.
What is the SMILES notation for 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide?
The canonical SMILES for 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)NCCN3S(C)(=O)=O.
What is the InChIKey of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide?
The InChIKey is IPKXOUYZNYYALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-12-15-10-16-18(11-17(15)25(9-8-24-12)30(3,27)28)29-20(19(16)21(26)23-2)13-4-6-14(22)7-5-13/h4-7,10-12,24H,8-9H2,1-3H3,(H,23,26).
What are the key properties of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide?
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 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-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide is sourced from PubChem (CID 57330421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).