2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol

C15H18F3N3O2 — CID 135753535

IUPAC2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol
SMILESCOc1ccc(C2=NCCN3CCNC3(C(F)(F)F)C2)c(O)c1
InChIInChI=1S/C15H18F3N3O2/c1-23-10-2-3-11(13(22)8-10)12-9-14(15(16,17)18)20-5-7-21(14)6-4-19-12/h2-3,8,20,22H,4-7,9H2,1H3
InChIKeyDYXZMDOFOADYNC-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.76
Rot. Bonds2

About 2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol

2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol (PubChem CID 135753535) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol
PubChem CID135753535
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol
SMILESCOc1ccc(C2=NCCN3CCNC3(C(F)(F)F)C2)c(O)c1
InChIInChI=1S/C15H18F3N3O2/c1-23-10-2-3-11(13(22)8-10)12-9-14(15(16,17)18)20-5-7-21(14)6-4-19-12/h2-3,8,20,22H,4-7,9H2,1H3
InChIKeyDYXZMDOFOADYNC-UHFFFAOYSA-N
XLogP1.76
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol with MolForge

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

Launch Full Analysis

Related Compounds

(5S)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 6934344
2-[(5R)-8-chloro-2,3,5,6-tetrahydroimidazo[1,2-c]quinazolin-5-yl]-5-methoxyphenol
CID 95802797
5-methoxy-2-pyrrolidin-1-ylphenol
CID 168512796
5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283
2-[3-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)phenyl]-5-methoxyphenol
CID 20730822
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288516
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175711
2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-5-methoxyphenol
CID 171168694
5-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol
CID 5056308
2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one
CID 11955883
5-methoxy-2-[4-(4-methoxyphenyl)-1H-pyrazol-5-yl]phenol
CID 945537
2-(6-chloropyridazin-3-yl)-5-methoxyphenol
CID 135731737

Frequently Asked Questions

What is the IUPAC name of 2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol?
The IUPAC name of 2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol (CID 135753535) is 2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol?
The canonical SMILES for 2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol is COc1ccc(C2=NCCN3CCNC3(C(F)(F)F)C2)c(O)c1.
What is the InChIKey of 2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol?
The InChIKey is DYXZMDOFOADYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-23-10-2-3-11(13(22)8-10)12-9-14(15(16,17)18)20-5-7-21(14)6-4-19-12/h2-3,8,20,22H,4-7,9H2,1H3.
What are the key properties of 2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol?
2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol has a molecular weight of 329.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9a-(trifluoromethyl)-1,2,3,5,6,9-hexahydroimidazo[1,2-d][1,4]diazepin-8-yl]-5-methoxyphenol is sourced from PubChem (CID 135753535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).