5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide

C21H20FN3O4S — CID 58052304

IUPAC5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide
SMILESC=C1CCCN(S(C)(=O)=O)c2nc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc21
InChIInChI=1S/C21H20FN3O4S/c1-12-5-4-10-25(30(3,27)28)19-15(12)11-16-17(20(26)23-2)18(29-21(16)24-19)13-6-8-14(22)9-7-13/h6-9,11H,1,4-5,10H2,2-3H3,(H,23,26)
InChIKeyWIKHHAFFLZDBOF-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.57
Rot. Bonds3

About 5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide

5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide (PubChem CID 58052304) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide
PubChem CID58052304
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide
SMILESC=C1CCCN(S(C)(=O)=O)c2nc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc21
InChIInChI=1S/C21H20FN3O4S/c1-12-5-4-10-25(30(3,27)28)19-15(12)11-16-17(20(26)23-2)18(29-21(16)24-19)13-6-8-14(22)9-7-13/h6-9,11H,1,4-5,10H2,2-3H3,(H,23,26)
InChIKeyWIKHHAFFLZDBOF-UHFFFAOYSA-N
XLogP3.57
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-N-methyl-10-methylidene-15-methylsulfonyl-4-oxa-2,12,15-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-6-carboxamide
CID 66664473
(10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide
CID 158687021
2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide
CID 57330300
2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid
CID 88981487
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-(methylsulfonylmethylamino)furo[2,3-b]pyridine-3-carboxamide
CID 66663778
3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid
CID 118390591
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
5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[4-(2-oxopyrrolidin-1-yl)butylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide
CID 66663875
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
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
5-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
CID 129090697

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide (CID 58052304) is 5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide is C=C1CCCN(S(C)(=O)=O)c2nc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc21.
What is the InChIKey of 5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide?
The InChIKey is WIKHHAFFLZDBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-12-5-4-10-25(30(3,27)28)19-15(12)11-16-17(20(26)23-2)18(29-21(16)24-19)13-6-8-14(22)9-7-13/h6-9,11H,1,4-5,10H2,2-3H3,(H,23,26).
What are the key properties of 5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide?
5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide is sourced from PubChem (CID 58052304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).