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

C25H28FN3O2 — CID 78320248

IUPAC(6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC4CC4)c(C)c3)n3c2CCO[C@H](CF)C3)cc(C)n1
InChIInChI=1S/C25H28FN3O2/c1-15-10-18(4-7-23(15)31-20-5-6-20)25-28-24(19-11-16(2)27-17(3)12-19)22-8-9-30-21(13-26)14-29(22)25/h4,7,10-12,20-21H,5-6,8-9,13-14H2,1-3H3/t21-/m1/s1
InChIKeyJEKQTOPNJIBCNC-OAQYLSRUSA-N
MW421.52 g/mol
LogP4.99
Rot. Bonds5

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

(6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 78320248) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is (6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID78320248
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name(6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(OC4CC4)c(C)c3)n3c2CCO[C@H](CF)C3)cc(C)n1
InChIInChI=1S/C25H28FN3O2/c1-15-10-18(4-7-23(15)31-20-5-6-20)25-28-24(19-11-16(2)27-17(3)12-19)22-8-9-30-21(13-26)14-29(22)25/h4,7,10-12,20-21H,5-6,8-9,13-14H2,1-3H3/t21-/m1/s1
InChIKeyJEKQTOPNJIBCNC-OAQYLSRUSA-N
XLogP4.99
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-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-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 78320248) is (6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(OC4CC4)c(C)c3)n3c2CCO[C@H](CF)C3)cc(C)n1.
What is the InChIKey of (6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is JEKQTOPNJIBCNC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-15-10-18(4-7-23(15)31-20-5-6-20)25-28-24(19-11-16(2)27-17(3)12-19)22-8-9-30-21(13-26)14-29(22)25/h4,7,10-12,20-21H,5-6,8-9,13-14H2,1-3H3/t21-/m1/s1.
What are the key properties of (6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 421.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 78320248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).