7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine

C22H19F3N2O3S — CID 162653028

IUPAC7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C22H19F3N2O3S/c23-22(24,25)20-3-1-2-16(12-20)15-31(28,29)27-10-11-30-21-5-4-18(13-19(21)14-27)17-6-8-26-9-7-17/h1-9,12-13H,10-11,14-15H2
InChIKeyXCFWDWZDUYRYOZ-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.49
Rot. Bonds4

About 7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 162653028) has the molecular formula C22H19F3N2O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is 7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID162653028
Molecular FormulaC22H19F3N2O3S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C22H19F3N2O3S/c23-22(24,25)20-3-1-2-16(12-20)15-31(28,29)27-10-11-30-21-5-4-18(13-19(21)14-27)17-6-8-26-9-7-17/h1-9,12-13H,10-11,14-15H2
InChIKeyXCFWDWZDUYRYOZ-UHFFFAOYSA-N
XLogP4.49
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10155760, Example 43
CID 118420203
2,2,2-Trifluoro-ethanesulfonic acid (3-benzyloxy-phenyl)-pyridin-3-ylmethyl-amide
CID 23521692
7-(1-Ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline
CID 42618150
3,4-difluoro-N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)benzenesulfonamide
CID 42167488
2,4-difluoro-N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)benzenesulfonamide
CID 42276973
1-Methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate
CID 71605549
2-[[2-(4-Methoxyphenyl)-4-methylphenoxy]methyl]pyridine
CID 145980993
1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 162663630
Ethanesulfonic acid [8-(4,4-difluoro-chroman-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]-amide, Enantiomer II
CID 121389355
US10544120, Example 383
CID 135282262
1-{[4-(3,5-Difluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-(3-pyridinyl)-4-piperidinol
CID 42169148
1-{[4-(3,4-Difluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-(3-pyridinyl)-4-piperidinol
CID 42172273

Frequently Asked Questions

What is the IUPAC name of 7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 162653028) is 7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine is O=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1.
What is the InChIKey of 7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is XCFWDWZDUYRYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3S/c23-22(24,25)20-3-1-2-16(12-20)15-31(28,29)27-10-11-30-21-5-4-18(13-19(21)14-27)17-6-8-26-9-7-17/h1-9,12-13H,10-11,14-15H2.
What are the key properties of 7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 448.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 162653028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).