5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide

C22H21FN2O4S — CID 88981652

IUPAC5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C1CC1CCN3S(C)(=O)=O
InChIInChI=1S/C22H21FN2O4S/c1-24-22(26)20-17-10-16-15-9-13(15)7-8-25(30(2,27)28)18(16)11-19(17)29-21(20)12-3-5-14(23)6-4-12/h3-6,10-11,13,15H,7-9H2,1-2H3,(H,24,26)/i1D3
InChIKeyHQHFICNBZSKHED-FIBGUPNXSA-N
MW431.50 g/mol
LogP3.87
Rot. Bonds4

About 5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide

5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide (PubChem CID 88981652) has the molecular formula C22H21FN2O4S and a molecular weight of 431.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide
PubChem CID88981652
Molecular FormulaC22H21FN2O4S
Molecular Weight431.50 g/mol
Exact Mass431.14
IUPAC Name5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C1CC1CCN3S(C)(=O)=O
InChIInChI=1S/C22H21FN2O4S/c1-24-22(26)20-17-10-16-15-9-13(15)7-8-25(30(2,27)28)18(16)11-19(17)29-21(20)12-3-5-14(23)6-4-12/h3-6,10-11,13,15H,7-9H2,1-2H3,(H,24,26)/i1D3
InChIKeyHQHFICNBZSKHED-FIBGUPNXSA-N
XLogP3.87
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
2-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 57330361
N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 160685392
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
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
(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
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
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
5-(4-fluorophenyl)-N-methyl-15-methylsulfonylspiro[4-oxa-15-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-10,1'-cyclopropane]-6-carboxamide
CID 70800742
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide (CID 88981652) is 5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide is [2H]C([2H])([2H])NC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C1CC1CCN3S(C)(=O)=O.
What is the InChIKey of 5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide?
The InChIKey is HQHFICNBZSKHED-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-24-22(26)20-17-10-16-15-9-13(15)7-8-25(30(2,27)28)18(16)11-19(17)29-21(20)12-3-5-14(23)6-4-12/h3-6,10-11,13,15H,7-9H2,1-2H3,(H,24,26)/i1D3.
What are the key properties of 5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide?
5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide is sourced from PubChem (CID 88981652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).