13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one

C21H22N4O2 — CID 177152212

IUPAC13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
SMILESCc1cc([C@@H]2C[C@H](c3nccc4c(=O)n5c(nc34)CCC5)CCO2)ccn1
InChIInChI=1S/C21H22N4O2/c1-13-11-14(4-7-22-13)17-12-15(6-10-27-17)19-20-16(5-8-23-19)21(26)25-9-2-3-18(25)24-20/h4-5,7-8,11,15,17H,2-3,6,9-10,12H2,1H3/t15-,17+/m1/s1
InChIKeyOVBIQFLDAVNTKZ-WBVHZDCISA-N
MW362.43 g/mol
LogP3.08
Rot. Bonds2

About 13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one

13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one (PubChem CID 177152212) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one.

Molecular Properties

Compound Name13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
PubChem CID177152212
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
SMILESCc1cc([C@@H]2C[C@H](c3nccc4c(=O)n5c(nc34)CCC5)CCO2)ccn1
InChIInChI=1S/C21H22N4O2/c1-13-11-14(4-7-22-13)17-12-15(6-10-27-17)19-20-16(5-8-23-19)21(26)25-9-2-3-18(25)24-20/h4-5,7-8,11,15,17H,2-3,6,9-10,12H2,1H3/t15-,17+/m1/s1
InChIKeyOVBIQFLDAVNTKZ-WBVHZDCISA-N
XLogP3.08
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one with MolForge

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Related Compounds

13-(2,4-difluorophenyl)-11-[(2R)-2-methyl-6-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151909
13-(4-chloro-2-fluorophenyl)-11-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151970
11-[2,2-difluoro-6-(2-methyl-4-pyridinyl)morpholin-4-yl]-13-(2,4-difluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152292
8-(4,4-difluorocyclohexyl)-2,3-dimethyl-6-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[2,3-d]pyrimidine-4,7-dione
CID 177234123
6-(2,4-difluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
CID 177151460
13-(4-chloro-2-fluorophenyl)-11-[(2R,6S)-2-methyl-6-(2-methyl-4-pyridinyl)morpholin-4-yl]-2,7,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
CID 177152246
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830781
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830782
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830780
13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177151435
4-(4-chloro-2,3-difluorophenyl)-6,7-dimethyl-2-[2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridine
CID 157045658
10-(4-chloro-2,3-difluorophenyl)-12-[2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152361

Frequently Asked Questions

What is the IUPAC name of 13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
The IUPAC name of 13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one (CID 177152212) is 13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one.
What is the SMILES notation for 13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
The canonical SMILES for 13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one is Cc1cc([C@@H]2C[C@H](c3nccc4c(=O)n5c(nc34)CCC5)CCO2)ccn1.
What is the InChIKey of 13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
The InChIKey is OVBIQFLDAVNTKZ-WBVHZDCISA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13-11-14(4-7-22-13)17-12-15(6-10-27-17)19-20-16(5-8-23-19)21(26)25-9-2-3-18(25)24-20/h4-5,7-8,11,15,17H,2-3,6,9-10,12H2,1H3/t15-,17+/m1/s1.
What are the key properties of 13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one has a molecular weight of 362.43 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one is sourced from PubChem (CID 177152212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).