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

C32H35F2N7O2 — CID 122694945

IUPAC11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCOc1nc(N2CCC(F)(F)CC2)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C32H35F2N7O2/c1-20-29(39(2)38-37-20)23-17-25-28(35-19-23)27-24(18-26(36-31(27)42-3)40-13-11-32(33,34)12-14-40)41(25)30(21-7-5-4-6-8-21)22-9-15-43-16-10-22/h4-8,17-19,22,30H,9-16H2,1-3H3/t30-/m1/s1
InChIKeyLACSZKYGZUPMPC-SSEXGKCCSA-N
MW587.68 g/mol
LogP5.95
Rot. Bonds6

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

11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 122694945) has the molecular formula C32H35F2N7O2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID122694945
Molecular FormulaC32H35F2N7O2
Molecular Weight587.68 g/mol
Exact Mass587.28
IUPAC Name11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCOc1nc(N2CCC(F)(F)CC2)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C32H35F2N7O2/c1-20-29(39(2)38-37-20)23-17-25-28(35-19-23)27-24(18-26(36-31(27)42-3)40-13-11-32(33,34)12-14-40)41(25)30(21-7-5-4-6-8-21)22-9-15-43-16-10-22/h4-8,17-19,22,30H,9-16H2,1-3H3/t30-/m1/s1
InChIKeyLACSZKYGZUPMPC-SSEXGKCCSA-N
XLogP5.95
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)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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Frequently Asked Questions

What is the IUPAC name of 11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 122694945) is 11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)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 11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is COc1nc(N2CCC(F)(F)CC2)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCOCC1.
What is the InChIKey of 11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is LACSZKYGZUPMPC-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H35F2N7O2/c1-20-29(39(2)38-37-20)23-17-25-28(35-19-23)27-24(18-26(36-31(27)42-3)40-13-11-32(33,34)12-14-40)41(25)30(21-7-5-4-6-8-21)22-9-15-43-16-10-22/h4-8,17-19,22,30H,9-16H2,1-3H3/t30-/m1/s1.
What are the key properties of 11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)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 587.68 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4,4-difluoropiperidin-1-yl)-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)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 122694945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).