2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol

C27H31FN8O2 — CID 165068270

IUPAC2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3c(c(C(C)(C)O)nn3C)n([C@H](c3ncccc3F)C3CCCOC3)c2c1
InChIInChI=1S/C27H31FN8O2/c1-15-22(35(5)33-31-15)17-12-19-21(30-13-17)24-25(26(27(2,3)37)32-34(24)4)36(19)23(16-8-7-11-38-14-16)20-18(28)9-6-10-29-20/h6,9-10,12-13,16,23,37H,7-8,11,14H2,1-5H3/t16?,23-/m0/s1
InChIKeySICOKCSGTCJNJW-KESSSICBSA-N
MW518.60 g/mol
LogP3.80
Rot. Bonds5

About 2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol

2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol (PubChem CID 165068270) has the molecular formula C27H31FN8O2 and a molecular weight of 518.60 g/mol. Its IUPAC name is 2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol
PubChem CID165068270
Molecular FormulaC27H31FN8O2
Molecular Weight518.60 g/mol
Exact Mass518.26
IUPAC Name2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3c(c(C(C)(C)O)nn3C)n([C@H](c3ncccc3F)C3CCCOC3)c2c1
InChIInChI=1S/C27H31FN8O2/c1-15-22(35(5)33-31-15)17-12-19-21(30-13-17)24-25(26(27(2,3)37)32-34(24)4)36(19)23(16-8-7-11-38-14-16)20-18(28)9-6-10-29-20/h6,9-10,12-13,16,23,37H,7-8,11,14H2,1-5H3/t16?,23-/m0/s1
InChIKeySICOKCSGTCJNJW-KESSSICBSA-N
XLogP3.80
TPSA108.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol?
The IUPAC name of 2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol (CID 165068270) is 2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol.
What is the SMILES notation for 2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol?
The canonical SMILES for 2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3c(c(C(C)(C)O)nn3C)n([C@H](c3ncccc3F)C3CCCOC3)c2c1.
What is the InChIKey of 2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol?
The InChIKey is SICOKCSGTCJNJW-KESSSICBSA-N. The full InChI is InChI=1S/C27H31FN8O2/c1-15-22(35(5)33-31-15)17-12-19-21(30-13-17)24-25(26(27(2,3)37)32-34(24)4)36(19)23(16-8-7-11-38-14-16)20-18(28)9-6-10-29-20/h6,9-10,12-13,16,23,37H,7-8,11,14H2,1-5H3/t16?,23-/m0/s1.
What are the key properties of 2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol?
2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol has a molecular weight of 518.60 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-3-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol is sourced from PubChem (CID 165068270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).