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(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine

C25H28F2N6O — CID 159980298

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCO[C@H]3c2cc(F)cc(F)c2)ncn1
InChIInChI=1S/C25H28F2N6O/c1-15-7-23(29-14-28-15)32-12-16-3-4-17(13-32)21(16)11-22-30-25-24(34-6-2-5-33(25)31-22)18-8-19(26)10-20(27)9-18/h7-10,14,16-17,21,24H,2-6,11-13H2,1H3/t16-,17+,21?,24-/m0/s1
InChIKeyUJEAQZFQNCAHLV-QZUOOUBDSA-N
MW466.54 g/mol
LogP3.87
Rot. Bonds4

About (9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine

(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine (PubChem CID 159980298) has the molecular formula C25H28F2N6O and a molecular weight of 466.54 g/mol. Its IUPAC name is (9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine.

Molecular Properties

Compound Name(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
PubChem CID159980298
Molecular FormulaC25H28F2N6O
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCO[C@H]3c2cc(F)cc(F)c2)ncn1
InChIInChI=1S/C25H28F2N6O/c1-15-7-23(29-14-28-15)32-12-16-3-4-17(13-32)21(16)11-22-30-25-24(34-6-2-5-33(25)31-22)18-8-19(26)10-20(27)9-18/h7-10,14,16-17,21,24H,2-6,11-13H2,1H3/t16-,17+,21?,24-/m0/s1
InChIKeyUJEAQZFQNCAHLV-QZUOOUBDSA-N
XLogP3.87
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?
The IUPAC name of (9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine (CID 159980298) is (9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine.
What is the SMILES notation for (9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?
The canonical SMILES for (9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCO[C@H]3c2cc(F)cc(F)c2)ncn1.
What is the InChIKey of (9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?
The InChIKey is UJEAQZFQNCAHLV-QZUOOUBDSA-N. The full InChI is InChI=1S/C25H28F2N6O/c1-15-7-23(29-14-28-15)32-12-16-3-4-17(13-32)21(16)11-22-30-25-24(34-6-2-5-33(25)31-22)18-8-19(26)10-20(27)9-18/h7-10,14,16-17,21,24H,2-6,11-13H2,1H3/t16-,17+,21?,24-/m0/s1.
What are the key properties of (9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?
(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine has a molecular weight of 466.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine is sourced from PubChem (CID 159980298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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