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

C27H28F2N4O3 — CID 146047800

IUPAC(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2,2-dimethylpropoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCC(C)(C)COc1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1
InChIInChI=1S/C27H28F2N4O3/c1-27(2,3)15-35-17-10-8-16(9-11-17)19-12-13-22-31-24-20(34)14-30-23(25(24)33(22)32-19)18-6-4-5-7-21(18)36-26(28)29/h4-13,20,23,26,30,34H,14-15H2,1-3H3/t20-,23+/m0/s1
InChIKeyLDGUSLWDXGNJHE-NZQKXSOJSA-N
MW494.54 g/mol
LogP5.15
Rot. Bonds6

About (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2,2-dimethylpropoxy)phenyl]-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-(2,2-dimethylpropoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (PubChem CID 146047800) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2,2-dimethylpropoxy)phenyl]-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-(2,2-dimethylpropoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
PubChem CID146047800
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2,2-dimethylpropoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCC(C)(C)COc1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1
InChIInChI=1S/C27H28F2N4O3/c1-27(2,3)15-35-17-10-8-16(9-11-17)19-12-13-22-31-24-20(34)14-30-23(25(24)33(22)32-19)18-6-4-5-7-21(18)36-26(28)29/h4-13,20,23,26,30,34H,14-15H2,1-3H3/t20-,23+/m0/s1
InChIKeyLDGUSLWDXGNJHE-NZQKXSOJSA-N
XLogP5.15
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2,2-dimethylpropoxy)phenyl]-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-(2,2-dimethylpropoxy)phenyl]-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-(2,2-dimethylpropoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (CID 146047800) is (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2,2-dimethylpropoxy)phenyl]-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-(2,2-dimethylpropoxy)phenyl]-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-(2,2-dimethylpropoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is CC(C)(C)COc1ccc(-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-(2,2-dimethylpropoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The InChIKey is LDGUSLWDXGNJHE-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-27(2,3)15-35-17-10-8-16(9-11-17)19-12-13-22-31-24-20(34)14-30-23(25(24)33(22)32-19)18-6-4-5-7-21(18)36-26(28)29/h4-13,20,23,26,30,34H,14-15H2,1-3H3/t20-,23+/m0/s1.
What are the key properties of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2,2-dimethylpropoxy)phenyl]-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-(2,2-dimethylpropoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol has a molecular weight of 494.54 g/mol, XLogP of 5.15, 6 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-(2,2-dimethylpropoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is sourced from PubChem (CID 146047800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).