4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C22H16F4N2O3 — CID 71183270

IUPAC4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccc1F
InChIInChI=1S/C22H16F4N2O3/c23-18-2-1-9-27-19(18)13-28-10-11-30-20-8-5-15(12-17(20)21(28)29)14-3-6-16(7-4-14)31-22(24,25)26/h1-9,12H,10-11,13H2
InChIKeyXTYWABHARIBXBU-UHFFFAOYSA-N
MW432.37 g/mol
LogP4.82
Rot. Bonds4

About 4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183270) has the molecular formula C22H16F4N2O3 and a molecular weight of 432.37 g/mol. Its IUPAC name is 4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183270
Molecular FormulaC22H16F4N2O3
Molecular Weight432.37 g/mol
Exact Mass432.11
IUPAC Name4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccc1F
InChIInChI=1S/C22H16F4N2O3/c23-18-2-1-9-27-19(18)13-28-10-11-30-20-8-5-15(12-17(20)21(28)29)14-3-6-16(7-4-14)31-22(24,25)26/h1-9,12H,10-11,13H2
InChIKeyXTYWABHARIBXBU-UHFFFAOYSA-N
XLogP4.82
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

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CID 71183216
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[3-(2-Tert-butyl-4-fluorophenoxy)azetidin-1-yl]-pyridin-2-ylmethanone
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5-(4-Fluorophenyl)-7,8-dihydro-N-(2-methoxybenzyl)-N,7-dimethyl-8-oxo-6-pyrido[3,4-b]pyridinecarboxamide
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CID 11496101
2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
CID 59604449
2-{[(4-Fluorophenyl)methyl]oxy}-N-3-pyridinyl-5-(trifluoromethyl)benzamide
CID 67106997
5-Methyl-2-[(phenylmethyl)oxy]-N-3-pyridinylbenzamide
CID 67107177
5-Fluoro-2-[(phenylmethyl)oxy]-N-3-pyridinylbenzamide
CID 68107702
2-[(Phenylmethyl)oxy]-N-3-pyridinyl-5-(4-pyridinyl)benzamide
CID 69936458
N1,N1-Dimethyl-4-[(phenylmethyl)oxy]-N3-3-pyridinyl-1,3-benzenedicarboxamide
CID 69936757

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183270) is 4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccc1F.
What is the InChIKey of 4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is XTYWABHARIBXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O3/c23-18-2-1-9-27-19(18)13-28-10-11-30-20-8-5-15(12-17(20)21(28)29)14-3-6-16(7-4-14)31-22(24,25)26/h1-9,12H,10-11,13H2.
What are the key properties of 4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 432.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).