2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol

C31H34F2N6O2 — CID 138403658

IUPAC2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol
SMILESCOc1ncc(C(C)(C)O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C31H34F2N6O2/c1-18-26(38(4)37-36-18)21-15-23-25(34-16-21)24-28(22(30(2,3)40)17-35-29(24)41-5)39(23)27(19-9-7-6-8-10-19)20-11-13-31(32,33)14-12-20/h6-10,15-17,20,27,40H,11-14H2,1-5H3/t27-/m1/s1
InChIKeyFUYLCVCLUDYADV-HHHXNRCGSA-N
MW560.65 g/mol
LogP6.34
Rot. Bonds6

About 2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol

2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol (PubChem CID 138403658) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol
PubChem CID138403658
Molecular FormulaC31H34F2N6O2
Molecular Weight560.65 g/mol
Exact Mass560.27
IUPAC Name2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol
SMILESCOc1ncc(C(C)(C)O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C31H34F2N6O2/c1-18-26(38(4)37-36-18)21-15-23-25(34-16-21)24-28(22(30(2,3)40)17-35-29(24)41-5)39(23)27(19-9-7-6-8-10-19)20-11-13-31(32,33)14-12-20/h6-10,15-17,20,27,40H,11-14H2,1-5H3/t27-/m1/s1
InChIKeyFUYLCVCLUDYADV-HHHXNRCGSA-N
XLogP6.34
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol?
The IUPAC name of 2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol (CID 138403658) is 2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol.
What is the SMILES notation for 2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol?
The canonical SMILES for 2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol is COc1ncc(C(C)(C)O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol?
The InChIKey is FUYLCVCLUDYADV-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-18-26(38(4)37-36-18)21-15-23-25(34-16-21)24-28(22(30(2,3)40)17-35-29(24)41-5)39(23)27(19-9-7-6-8-10-19)20-11-13-31(32,33)14-12-20/h6-10,15-17,20,27,40H,11-14H2,1-5H3/t27-/m1/s1.
What are the key properties of 2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol?
2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol has a molecular weight of 560.65 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol is sourced from PubChem (CID 138403658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).