2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

C32H35F2N5O2 — CID 122694947

IUPAC2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCOc1nc(C(C)(C)O)cc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C32H35F2N5O2/c1-19-28(38(4)18-36-19)22-15-24-27(35-17-22)26-23(16-25(31(2,3)40)37-30(26)41-5)39(24)29(20-9-7-6-8-10-20)21-11-13-32(33,34)14-12-21/h6-10,15-18,21,29,40H,11-14H2,1-5H3
InChIKeyBIMNWZSSVBRVEI-UHFFFAOYSA-N
MW559.66 g/mol
LogP6.94
Rot. Bonds6

About 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (PubChem CID 122694947) has the molecular formula C32H35F2N5O2 and a molecular weight of 559.66 g/mol. Its IUPAC name is 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
PubChem CID122694947
Molecular FormulaC32H35F2N5O2
Molecular Weight559.66 g/mol
Exact Mass559.28
IUPAC Name2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCOc1nc(C(C)(C)O)cc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C32H35F2N5O2/c1-19-28(38(4)18-36-19)22-15-24-27(35-17-22)26-23(16-25(31(2,3)40)37-30(26)41-5)39(24)29(20-9-7-6-8-10-20)21-11-13-32(33,34)14-12-21/h6-10,15-18,21,29,40H,11-14H2,1-5H3
InChIKeyBIMNWZSSVBRVEI-UHFFFAOYSA-N
XLogP6.94
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The IUPAC name of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (CID 122694947) is 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.
What is the SMILES notation for 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The canonical SMILES for 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is COc1nc(C(C)(C)O)cc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The InChIKey is BIMNWZSSVBRVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O2/c1-19-28(38(4)18-36-19)22-15-24-27(35-17-22)26-23(16-25(31(2,3)40)37-30(26)41-5)39(24)29(20-9-7-6-8-10-20)21-11-13-32(33,34)14-12-21/h6-10,15-18,21,29,40H,11-14H2,1-5H3.
What are the key properties of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol has a molecular weight of 559.66 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is sourced from PubChem (CID 122694947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).