4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine

C23H19F5N2O2 — CID 42172091

IUPAC4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(Cc1c(F)cccc1F)C2
InChIInChI=1S/C23H19F5N2O2/c1-31-21-10-14(20-6-5-16(11-29-20)23(26,27)28)9-15-12-30(7-8-32-22(15)21)13-17-18(24)3-2-4-19(17)25/h2-6,9-11H,7-8,12-13H2,1H3
InChIKeyIAONALKHILIANY-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.45
Rot. Bonds4

About 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42172091) has the molecular formula C23H19F5N2O2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42172091
Molecular FormulaC23H19F5N2O2
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Name4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(Cc1c(F)cccc1F)C2
InChIInChI=1S/C23H19F5N2O2/c1-31-21-10-14(20-6-5-16(11-29-20)23(26,27)28)9-15-12-30(7-8-32-22(15)21)13-17-18(24)3-2-4-19(17)25/h2-6,9-11H,7-8,12-13H2,1H3
InChIKeyIAONALKHILIANY-UHFFFAOYSA-N
XLogP5.45
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26277458
4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42168792
7-(5-chloro-2-pyridinyl)-4-[(2-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42454547
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
CID 118754784
4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42480217
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26343370
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42367193
4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56703129
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
9-methoxy-4-[(3-methylphenyl)methyl]-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42467882

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42172091) is 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(Cc1c(F)cccc1F)C2.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is IAONALKHILIANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N2O2/c1-31-21-10-14(20-6-5-16(11-29-20)23(26,27)28)9-15-12-30(7-8-32-22(15)21)13-17-18(24)3-2-4-19(17)25/h2-6,9-11H,7-8,12-13H2,1H3.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 450.41 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42172091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).