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

C25H27F3N6O — CID 158371561

IUPAC(9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-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]3c2ccc(F)c(F)c2F)ncn1
InChIInChI=1S/C25H27F3N6O/c1-14-9-21(30-13-29-14)33-11-15-3-4-16(12-33)18(15)10-20-31-25-24(35-8-2-7-34(25)32-20)17-5-6-19(26)23(28)22(17)27/h5-6,9,13,15-16,18,24H,2-4,7-8,10-12H2,1H3/t15-,16+,18?,24-/m0/s1
InChIKeyDPSCBVFPGVPZDB-LURLYOAGSA-N
MW484.53 g/mol
LogP4.01
Rot. Bonds4

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

(9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine (PubChem CID 158371561) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is (9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine.

Molecular Properties

Compound Name(9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
PubChem CID158371561
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name(9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-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]3c2ccc(F)c(F)c2F)ncn1
InChIInChI=1S/C25H27F3N6O/c1-14-9-21(30-13-29-14)33-11-15-3-4-16(12-33)18(15)10-20-31-25-24(35-8-2-7-34(25)32-20)17-5-6-19(26)23(28)22(17)27/h5-6,9,13,15-16,18,24H,2-4,7-8,10-12H2,1H3/t15-,16+,18?,24-/m0/s1
InChIKeyDPSCBVFPGVPZDB-LURLYOAGSA-N
XLogP4.01
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

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Related Compounds

(8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
CID 160596317
(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
(9R)-9-(3-chloro-5-fluorophenyl)-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-chloro-5-fluorophenyl)-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 158143085
(9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 159347322
2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole
CID 159007159
4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine
CID 159119398
(9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-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-methylpyridazin-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 158214510
(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488618
(1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
CID 159729448
2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 158335669
(8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
CID 156696761
N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
CID 162471325

Frequently Asked Questions

What is the IUPAC name of (9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?
The IUPAC name of (9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine (CID 158371561) is (9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine.
What is the SMILES notation for (9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?
The canonical SMILES for (9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-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]3c2ccc(F)c(F)c2F)ncn1.
What is the InChIKey of (9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?
The InChIKey is DPSCBVFPGVPZDB-LURLYOAGSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-14-9-21(30-13-29-14)33-11-15-3-4-16(12-33)18(15)10-20-31-25-24(35-8-2-7-34(25)32-20)17-5-6-19(26)23(28)22(17)27/h5-6,9,13,15-16,18,24H,2-4,7-8,10-12H2,1H3/t15-,16+,18?,24-/m0/s1.
What are the key properties of (9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?
(9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine has a molecular weight of 484.53 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine is sourced from PubChem (CID 158371561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).