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

C21H21FN4O4S — CID 66664473

IUPAC5-(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
SMILESC=C1CNCCN(S(C)(=O)=O)c2nc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc21
InChIInChI=1S/C21H21FN4O4S/c1-12-11-24-8-9-26(31(3,28)29)19-15(12)10-16-17(20(27)23-2)18(30-21(16)25-19)13-4-6-14(22)7-5-13/h4-7,10,24H,1,8-9,11H2,2-3H3,(H,23,27)
InChIKeyVXJGNYQIEQGVAL-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.38
Rot. Bonds3

About 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

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 (PubChem CID 66664473) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID66664473
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name5-(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
SMILESC=C1CNCCN(S(C)(=O)=O)c2nc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc21
InChIInChI=1S/C21H21FN4O4S/c1-12-11-24-8-9-26(31(3,28)29)19-15(12)10-16-17(20(27)23-2)18(30-21(16)25-19)13-4-6-14(22)7-5-13/h4-7,10,24H,1,8-9,11H2,2-3H3,(H,23,27)
InChIKeyVXJGNYQIEQGVAL-UHFFFAOYSA-N
XLogP2.38
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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
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
2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid
CID 88981487
8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
2-(4-fluorophenyl)-N,5-dimethyl-6-[methylsulfonyl-[3-(2-oxoimidazolidin-1-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
CID 123380976
2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[3-(2-oxoimidazolidin-1-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
CID 54575257
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(oxiran-2-ylmethyl)furo[2,3-b]pyridine-3-carboxamide
CID 87095835
2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide
CID 57330300
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CNCCN(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-15-methylsulfonyl-4-oxa-2,12,15-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-6-carboxamide?
The InChIKey is VXJGNYQIEQGVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-12-11-24-8-9-26(31(3,28)29)19-15(12)10-16-17(20(27)23-2)18(30-21(16)25-19)13-4-6-14(22)7-5-13/h4-7,10,24H,1,8-9,11H2,2-3H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 444.49 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66664473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).