2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol

C16H16F3N5O — CID 170336854

IUPAC2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol
SMILESOc1c(F)cccc1-c1cc2c(nn1)NC[C@]1(C(F)F)CNCCN21
InChIInChI=1S/C16H16F3N5O/c17-10-3-1-2-9(13(10)25)11-6-12-14(23-22-11)21-8-16(15(18)19)7-20-4-5-24(12)16/h1-3,6,15,20,25H,4-5,7-8H2,(H,21,23)/t16-/m0/s1
InChIKeyRAHFZINTUPVMMR-INIZCTEOSA-N
MW351.33 g/mol
LogP1.83
Rot. Bonds2

About 2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol

2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol (PubChem CID 170336854) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol
PubChem CID170336854
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol
SMILESOc1c(F)cccc1-c1cc2c(nn1)NC[C@]1(C(F)F)CNCCN21
InChIInChI=1S/C16H16F3N5O/c17-10-3-1-2-9(13(10)25)11-6-12-14(23-22-11)21-8-16(15(18)19)7-20-4-5-24(12)16/h1-3,6,15,20,25H,4-5,7-8H2,(H,21,23)/t16-/m0/s1
InChIKeyRAHFZINTUPVMMR-INIZCTEOSA-N
XLogP1.83
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol?
The IUPAC name of 2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol (CID 170336854) is 2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol.
What is the SMILES notation for 2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol?
The canonical SMILES for 2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol is Oc1c(F)cccc1-c1cc2c(nn1)NC[C@]1(C(F)F)CNCCN21.
What is the InChIKey of 2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol?
The InChIKey is RAHFZINTUPVMMR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-10-3-1-2-9(13(10)25)11-6-12-14(23-22-11)21-8-16(15(18)19)7-20-4-5-24(12)16/h1-3,6,15,20,25H,4-5,7-8H2,(H,21,23)/t16-/m0/s1.
What are the key properties of 2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol?
2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol has a molecular weight of 351.33 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol is sourced from PubChem (CID 170336854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).