(6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

C22H21F4N3O2 — CID 78320560

IUPAC(6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](CF)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C22H21F4N3O2/c1-13-9-14(5-7-27-13)20-18-6-8-31-16(11-23)12-29(18)21(28-20)15-3-4-17(22(24,25)26)19(10-15)30-2/h3-5,7,9-10,16H,6,8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyIMEPFIQPXFUSMQ-MRXNPFEDSA-N
MW435.42 g/mol
LogP4.86
Rot. Bonds4

About (6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

(6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 78320560) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is (6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID78320560
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name(6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](CF)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C22H21F4N3O2/c1-13-9-14(5-7-27-13)20-18-6-8-31-16(11-23)12-29(18)21(28-20)15-3-4-17(22(24,25)26)19(10-15)30-2/h3-5,7,9-10,16H,6,8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyIMEPFIQPXFUSMQ-MRXNPFEDSA-N
XLogP4.86
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 78320560) is (6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is COc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](CF)OCC3)ccc1C(F)(F)F.
What is the InChIKey of (6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is IMEPFIQPXFUSMQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-13-9-14(5-7-27-13)20-18-6-8-31-16(11-23)12-29(18)21(28-20)15-3-4-17(22(24,25)26)19(10-15)30-2/h3-5,7,9-10,16H,6,8,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 435.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 78320560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).