5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C30H30FN9O — CID 138403653

IUPAC5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cnc(-c4c(C)nnn4C)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H30FN9O/c1-17-28(38(3)36-34-17)21-13-26-27(33-15-21)23-16-32-24(29-18(2)35-37-39(29)4)14-25(23)40(26)30(20-9-11-41-12-10-20)19-5-7-22(31)8-6-19/h5-8,13-16,20,30H,9-12H2,1-4H3/t30-/m1/s1
InChIKeyQILYLWDHVUVQOL-SSEXGKCCSA-N
MW551.63 g/mol
LogP4.95
Rot. Bonds5

About 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 138403653) has the molecular formula C30H30FN9O and a molecular weight of 551.63 g/mol. Its IUPAC name is 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID138403653
Molecular FormulaC30H30FN9O
Molecular Weight551.63 g/mol
Exact Mass551.26
IUPAC Name5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cnc(-c4c(C)nnn4C)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H30FN9O/c1-17-28(38(3)36-34-17)21-13-26-27(33-15-21)23-16-32-24(29-18(2)35-37-39(29)4)14-25(23)40(26)30(20-9-11-41-12-10-20)19-5-7-22(31)8-6-19/h5-8,13-16,20,30H,9-12H2,1-4H3/t30-/m1/s1
InChIKeyQILYLWDHVUVQOL-SSEXGKCCSA-N
XLogP4.95
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Related Compounds

2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
CID 121422524
2-[6-fluoro-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 91810827
Bet-IN-12
CID 153697670
CID 137448679
CID 137448679
4-[3-(4-fluorophenyl)-1-(1-methoxyethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridine
CID 23647183
2-[6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164608862
2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164610511
2-[8-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 166627974
Sdccgrch-0000111.P001
CID 11825589
US10112941, Example 278
CID 118196369
2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol
CID 118201262
US10377753, Example 178
CID 124176027

Frequently Asked Questions

What is the IUPAC name of 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 138403653) is 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1nnn(C)c1-c1cnc2c3cnc(-c4c(C)nnn4C)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is QILYLWDHVUVQOL-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H30FN9O/c1-17-28(38(3)36-34-17)21-13-26-27(33-15-21)23-16-32-24(29-18(2)35-37-39(29)4)14-25(23)40(26)30(20-9-11-41-12-10-20)19-5-7-22(31)8-6-19/h5-8,13-16,20,30H,9-12H2,1-4H3/t30-/m1/s1.
What are the key properties of 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 551.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 138403653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).