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

C25H23F3N4O2 — CID 122550660

IUPAC2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)[C@H](c2ccccc2OC(F)F)NC[C@@H]4F)cc1
InChIInChI=1S/C25H23F3N4O2/c1-25(2,33)15-9-7-14(8-10-15)18-11-12-20-30-22-17(26)13-29-21(23(22)32(20)31-18)16-5-3-4-6-19(16)34-24(27)28/h3-12,17,21,24,29,33H,13H2,1-2H3/t17-,21-/m0/s1
InChIKeyQKYAEEBBOGFANY-UWJYYQICSA-N
MW468.48 g/mol
LogP4.93
Rot. Bonds5

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

2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol (PubChem CID 122550660) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol
PubChem CID122550660
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)[C@H](c2ccccc2OC(F)F)NC[C@@H]4F)cc1
InChIInChI=1S/C25H23F3N4O2/c1-25(2,33)15-9-7-14(8-10-15)18-11-12-20-30-22-17(26)13-29-21(23(22)32(20)31-18)16-5-3-4-6-19(16)34-24(27)28/h3-12,17,21,24,29,33H,13H2,1-2H3/t17-,21-/m0/s1
InChIKeyQKYAEEBBOGFANY-UWJYYQICSA-N
XLogP4.93
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol (CID 122550660) is 2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)[C@H](c2ccccc2OC(F)F)NC[C@@H]4F)cc1.
What is the InChIKey of 2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
The InChIKey is QKYAEEBBOGFANY-UWJYYQICSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-25(2,33)15-9-7-14(8-10-15)18-11-12-20-30-22-17(26)13-29-21(23(22)32(20)31-18)16-5-3-4-6-19(16)34-24(27)28/h3-12,17,21,24,29,33H,13H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of 2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol has a molecular weight of 468.48 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,6S)-3-[2-(difluoromethoxy)phenyl]-6-fluoro-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol is sourced from PubChem (CID 122550660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).