2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol

C17H21F2N3O — CID 143218107

IUPAC2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol
SMILESCC(C)(O)c1nnc2n1C[C@H](C1=CCC=CC(F)=C1F)CCC2
InChIInChI=1S/C17H21F2N3O/c1-17(2,23)16-21-20-14-9-5-6-11(10-22(14)16)12-7-3-4-8-13(18)15(12)19/h4,7-8,11,23H,3,5-6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyJLSUZXDJFDFCQN-LLVKDONJSA-N
MW321.37 g/mol
LogP3.49
Rot. Bonds2

About 2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol

2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol (PubChem CID 143218107) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol
PubChem CID143218107
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol
SMILESCC(C)(O)c1nnc2n1C[C@H](C1=CCC=CC(F)=C1F)CCC2
InChIInChI=1S/C17H21F2N3O/c1-17(2,23)16-21-20-14-9-5-6-11(10-22(14)16)12-7-3-4-8-13(18)15(12)19/h4,7-8,11,23H,3,5-6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyJLSUZXDJFDFCQN-LLVKDONJSA-N
XLogP3.49
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol with MolForge

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Related Compounds

6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143218071
6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143218080
6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143218193

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol?
The IUPAC name of 2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol (CID 143218107) is 2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol?
The canonical SMILES for 2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol is CC(C)(O)c1nnc2n1C[C@H](C1=CCC=CC(F)=C1F)CCC2.
What is the InChIKey of 2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol?
The InChIKey is JLSUZXDJFDFCQN-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-17(2,23)16-21-20-14-9-5-6-11(10-22(14)16)12-7-3-4-8-13(18)15(12)19/h4,7-8,11,23H,3,5-6,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol?
2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol has a molecular weight of 321.37 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol is sourced from PubChem (CID 143218107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).