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

C25H24F2N4O3 — CID 122550642

IUPAC(3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)[C@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1
InChIInChI=1S/C25H24F2N4O3/c1-25(2,33)15-9-7-14(8-10-15)17-11-12-20-29-22-18(32)13-28-21(23(22)31(20)30-17)16-5-3-4-6-19(16)34-24(26)27/h3-12,18,21,24,28,32-33H,13H2,1-2H3/t18-,21-/m0/s1
InChIKeyFZQQHPGRNQKJSY-RXVVDRJESA-N
MW466.49 g/mol
LogP3.95
Rot. Bonds5

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

(3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (PubChem CID 122550642) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is (3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.

Molecular Properties

Compound Name(3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
PubChem CID122550642
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name(3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)[C@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1
InChIInChI=1S/C25H24F2N4O3/c1-25(2,33)15-9-7-14(8-10-15)17-11-12-20-29-22-18(32)13-28-21(23(22)31(20)30-17)16-5-3-4-6-19(16)34-24(26)27/h3-12,18,21,24,28,32-33H,13H2,1-2H3/t18-,21-/m0/s1
InChIKeyFZQQHPGRNQKJSY-RXVVDRJESA-N
XLogP3.95
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)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 (3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The IUPAC name of (3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (CID 122550642) is (3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)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 (3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The canonical SMILES for (3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is CC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)[C@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1.
What is the InChIKey of (3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The InChIKey is FZQQHPGRNQKJSY-RXVVDRJESA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-25(2,33)15-9-7-14(8-10-15)17-11-12-20-29-22-18(32)13-28-21(23(22)31(20)30-17)16-5-3-4-6-19(16)34-24(26)27/h3-12,18,21,24,28,32-33H,13H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of (3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
(3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)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 466.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[2-(difluoromethoxy)phenyl]-12-[4-(2-hydroxypropan-2-yl)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 122550642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).