2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol

C25H31F3N2O2 — CID 134501688

IUPAC2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol
SMILESCC(F)(F)CN1CCCc2cc(O)ccc2C1c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C25H31F3N2O2/c1-25(27,28)17-30-10-2-3-20-13-21(31)6-9-23(20)24(30)19-4-7-22(8-5-19)32-12-11-29-15-18(14-26)16-29/h4-9,13,18,24,31H,2-3,10-12,14-17H2,1H3
InChIKeyLEXRDQNIHYKIDD-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.67
Rot. Bonds8

About 2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol

2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol (PubChem CID 134501688) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol.

Molecular Properties

Compound Name2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol
PubChem CID134501688
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol
SMILESCC(F)(F)CN1CCCc2cc(O)ccc2C1c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C25H31F3N2O2/c1-25(27,28)17-30-10-2-3-20-13-21(31)6-9-23(20)24(30)19-4-7-22(8-5-19)32-12-11-29-15-18(14-26)16-29/h4-9,13,18,24,31H,2-3,10-12,14-17H2,1H3
InChIKeyLEXRDQNIHYKIDD-UHFFFAOYSA-N
XLogP4.67
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 145380067
[(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline
CID 158788173
(1S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol;(3S)-4-[(1R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-3-methylbutan-2-one;(3S)-4-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-3-methylbutan-2-one
CID 157110845
4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide
CID 166635512
8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide
CID 166630229
2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one
CID 134502034
(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 161456411
1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone
CID 175548154
1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
CID 140870607
(7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol
CID 129145047
cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 18172467
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol?
The IUPAC name of 2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol (CID 134501688) is 2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol.
What is the SMILES notation for 2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol?
The canonical SMILES for 2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol is CC(F)(F)CN1CCCc2cc(O)ccc2C1c1ccc(OCCN2CC(CF)C2)cc1.
What is the InChIKey of 2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol?
The InChIKey is LEXRDQNIHYKIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c1-25(27,28)17-30-10-2-3-20-13-21(31)6-9-23(20)24(30)19-4-7-22(8-5-19)32-12-11-29-15-18(14-26)16-29/h4-9,13,18,24,31H,2-3,10-12,14-17H2,1H3.
What are the key properties of 2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol?
2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol has a molecular weight of 448.53 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol is sourced from PubChem (CID 134501688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).