14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide

C21H19FN6O4S — CID 70800628

IUPAC14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)n1nnnc1CN3S(C)(=O)=O
InChIInChI=1S/C21H19FN6O4S/c1-11-14-8-15-17(9-16(14)27(33(3,30)31)10-18-24-25-26-28(11)18)32-20(19(15)21(29)23-2)12-4-6-13(22)7-5-12/h4-9,11H,10H2,1-3H3,(H,23,29)
InChIKeySETHAJZDJPUZDW-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.47
Rot. Bonds3

About 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide

14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide (PubChem CID 70800628) has the molecular formula C21H19FN6O4S and a molecular weight of 470.49 g/mol. Its IUPAC name is 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide.

Molecular Properties

Compound Name14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide
PubChem CID70800628
Molecular FormulaC21H19FN6O4S
Molecular Weight470.49 g/mol
Exact Mass470.12
IUPAC Name14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)n1nnnc1CN3S(C)(=O)=O
InChIInChI=1S/C21H19FN6O4S/c1-11-14-8-15-17(9-16(14)27(33(3,30)31)10-18-24-25-26-28(11)18)32-20(19(15)21(29)23-2)12-4-6-13(22)7-5-12/h4-9,11H,10H2,1-3H3,(H,23,29)
InChIKeySETHAJZDJPUZDW-UHFFFAOYSA-N
XLogP2.47
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide with MolForge

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Related Compounds

5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86763529
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
2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055564
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2,3,4,5-tetrahydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330421
8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,9-tetrazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide
CID 57330810
(2S)-14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,9-tetrazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide
CID 57330866
14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide
CID 57330990
(2R)-14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,9-tetrazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide
CID 69192762
2-(4-fluorophenyl)-9-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
CID 70800722
5-[2-(acetamidomethyl)-3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 117801571
2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
CID 69191866

Frequently Asked Questions

What is the IUPAC name of 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide?
The IUPAC name of 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide (CID 70800628) is 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide.
What is the SMILES notation for 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide?
The canonical SMILES for 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)n1nnnc1CN3S(C)(=O)=O.
What is the InChIKey of 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide?
The InChIKey is SETHAJZDJPUZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O4S/c1-11-14-8-15-17(9-16(14)27(33(3,30)31)10-18-24-25-26-28(11)18)32-20(19(15)21(29)23-2)12-4-6-13(22)7-5-12/h4-9,11H,10H2,1-3H3,(H,23,29).
What are the key properties of 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide?
14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,4,5,6,9-pentazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide is sourced from PubChem (CID 70800628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).