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

C22H21F4N3O — CID 131636408

IUPAC(6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(C(F)(F)F)c(C)c3)n3c2CCO[C@H](CF)C3)ccn1
InChIInChI=1S/C22H21F4N3O/c1-13-9-16(3-4-18(13)22(24,25)26)21-28-20(15-5-7-27-14(2)10-15)19-6-8-30-17(11-23)12-29(19)21/h3-5,7,9-10,17H,6,8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyJOPBYJPWJHUZAP-QGZVFWFLSA-N
MW419.42 g/mol
LogP5.16
Rot. Bonds3

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

(6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636408) has the molecular formula C22H21F4N3O and a molecular weight of 419.42 g/mol. Its IUPAC name is (6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636408
Molecular FormulaC22H21F4N3O
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC Name(6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(C(F)(F)F)c(C)c3)n3c2CCO[C@H](CF)C3)ccn1
InChIInChI=1S/C22H21F4N3O/c1-13-9-16(3-4-18(13)22(24,25)26)21-28-20(15-5-7-27-14(2)10-15)19-6-8-30-17(11-23)12-29(19)21/h3-5,7,9-10,17H,6,8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyJOPBYJPWJHUZAP-QGZVFWFLSA-N
XLogP5.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-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)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636408) is (6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(C(F)(F)F)c(C)c3)n3c2CCO[C@H](CF)C3)ccn1.
What is the InChIKey of (6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is JOPBYJPWJHUZAP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21F4N3O/c1-13-9-16(3-4-18(13)22(24,25)26)21-28-20(15-5-7-27-14(2)10-15)19-6-8-30-17(11-23)12-29(19)21/h3-5,7,9-10,17H,6,8,11-12H2,1-2H3/t17-/m1/s1.
What are the key properties of (6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 419.42 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).