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

C22H22F3N3O2 — CID 78320559

IUPAC(6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)F)c(C)c3)n3c2CCO[C@H](CF)C3)ccn1
InChIInChI=1S/C22H22F3N3O2/c1-13-9-16(3-4-19(13)30-22(24)25)21-27-20(15-5-7-26-14(2)10-15)18-6-8-29-17(11-23)12-28(18)21/h3-5,7,9-10,17,22H,6,8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyUBPRWPMYKSNHOG-QGZVFWFLSA-N
MW417.43 g/mol
LogP4.74
Rot. Bonds5

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

(6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 78320559) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID78320559
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)F)c(C)c3)n3c2CCO[C@H](CF)C3)ccn1
InChIInChI=1S/C22H22F3N3O2/c1-13-9-16(3-4-19(13)30-22(24)25)21-27-20(15-5-7-26-14(2)10-15)18-6-8-29-17(11-23)12-28(18)21/h3-5,7,9-10,17,22H,6,8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyUBPRWPMYKSNHOG-QGZVFWFLSA-N
XLogP4.74
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-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)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 78320559) is (6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(OC(F)F)c(C)c3)n3c2CCO[C@H](CF)C3)ccn1.
What is the InChIKey of (6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is UBPRWPMYKSNHOG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-13-9-16(3-4-19(13)30-22(24)25)21-27-20(15-5-7-26-14(2)10-15)18-6-8-29-17(11-23)12-28(18)21/h3-5,7,9-10,17,22H,6,8,11-12H2,1-2H3/t17-/m1/s1.
What are the key properties of (6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 417.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 78320559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).