(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

C22H20FN5O4S — CID 57330866

IUPAC(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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)n1nncc1CN3S(C)(=O)=O
InChIInChI=1S/C22H20FN5O4S/c1-12-16-8-17-19(9-18(16)27(33(3,30)31)11-15-10-25-26-28(12)15)32-21(20(17)22(29)24-2)13-4-6-14(23)7-5-13/h4-10,12H,11H2,1-3H3,(H,24,29)/t12-/m0/s1
InChIKeyAKXKWVKQWVIUCK-LBPRGKRZSA-N
MW469.50 g/mol
LogP3.08
Rot. Bonds3

About (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

(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 (PubChem CID 57330866) has the molecular formula C22H20FN5O4S and a molecular weight of 469.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57330866
Molecular FormulaC22H20FN5O4S
Molecular Weight469.50 g/mol
Exact Mass469.12
IUPAC Name(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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)n1nncc1CN3S(C)(=O)=O
InChIInChI=1S/C22H20FN5O4S/c1-12-16-8-17-19(9-18(16)27(33(3,30)31)11-15-10-25-26-28(12)15)32-21(20(17)22(29)24-2)13-4-6-14(23)7-5-13/h4-10,12H,11H2,1-3H3,(H,24,29)/t12-/m0/s1
InChIKeyAKXKWVKQWVIUCK-LBPRGKRZSA-N
XLogP3.08
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 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

5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90341025
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
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
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
2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055320
5-(12-fluoro-6,7-dihydro-5H-pyrido[2',3':3,4]azepino[1,2-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 90333844
5-(15-fluoro-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543650
5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(trifluoromethyl)pyridin-3-yl]-1-benzofuran-3-carboxamide
CID 77845043
2-[6-(difluoromethyl)pyridin-3-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 77845045

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)n1nncc1CN3S(C)(=O)=O.
What is the InChIKey of (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?
The InChIKey is AKXKWVKQWVIUCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20FN5O4S/c1-12-16-8-17-19(9-18(16)27(33(3,30)31)11-15-10-25-26-28(12)15)32-21(20(17)22(29)24-2)13-4-6-14(23)7-5-13/h4-10,12H,11H2,1-3H3,(H,24,29)/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.50 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57330866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).