(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

C25H24F2N4O3 — CID 146047804

IUPAC(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCCCOc1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1
InChIInChI=1S/C25H24F2N4O3/c1-2-13-33-16-9-7-15(8-10-16)18-11-12-21-29-23-19(32)14-28-22(24(23)31(21)30-18)17-5-3-4-6-20(17)34-25(26)27/h3-12,19,22,25,28,32H,2,13-14H2,1H3/t19-,22+/m0/s1
InChIKeyHQYSDBKJRLQYGZ-SIKLNZKXSA-N
MW466.49 g/mol
LogP4.51
Rot. Bonds7

About (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (PubChem CID 146047804) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.

Molecular Properties

Compound Name(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
PubChem CID146047804
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCCCOc1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1
InChIInChI=1S/C25H24F2N4O3/c1-2-13-33-16-9-7-15(8-10-16)18-11-12-21-29-23-19(32)14-28-22(24(23)31(21)30-18)17-5-3-4-6-20(17)34-25(26)27/h3-12,19,22,25,28,32H,2,13-14H2,1H3/t19-,22+/m0/s1
InChIKeyHQYSDBKJRLQYGZ-SIKLNZKXSA-N
XLogP4.51
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The IUPAC name of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (CID 146047804) is (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.
What is the SMILES notation for (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The canonical SMILES for (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is CCCOc1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1.
What is the InChIKey of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The InChIKey is HQYSDBKJRLQYGZ-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-2-13-33-16-9-7-15(8-10-16)18-11-12-21-29-23-19(32)14-28-22(24(23)31(21)30-18)17-5-3-4-6-20(17)34-25(26)27/h3-12,19,22,25,28,32H,2,13-14H2,1H3/t19-,22+/m0/s1.
What are the key properties of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol has a molecular weight of 466.49 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-propoxyphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is sourced from PubChem (CID 146047804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).