(9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid

C15H16F3N3O4 — CID 90217833

IUPAC(9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)N1CCCN2C(=O)C(Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1
InChIInChI=1S/C15H16F3N3O4/c16-15(17,18)9-2-3-12(19-7-9)25-11-6-10-8-20(14(23)24)4-1-5-21(10)13(11)22/h2-3,7,10-11H,1,4-6,8H2,(H,23,24)/t10-,11?/m0/s1
InChIKeySKANQCTVUYLIPB-VUWPPUDQSA-N
MW359.30 g/mol
LogP1.83
Rot. Bonds2

About (9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid

(9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid (PubChem CID 90217833) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is (9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name(9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid
PubChem CID90217833
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name(9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)N1CCCN2C(=O)C(Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1
InChIInChI=1S/C15H16F3N3O4/c16-15(17,18)9-2-3-12(19-7-9)25-11-6-10-8-20(14(23)24)4-1-5-21(10)13(11)22/h2-3,7,10-11H,1,4-6,8H2,(H,23,24)/t10-,11?/m0/s1
InChIKeySKANQCTVUYLIPB-VUWPPUDQSA-N
XLogP1.83
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid with MolForge

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Related Compounds

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
CID 178273393
2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
CID 75411564
3-[2-oxo-2-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 100738386
(3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 125417395
(3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 125417978
Tert-butyl 3-[5-(trifluoromethyl)pyridin-2-yl]oxypyrrolidine-1-carboxylate
CID 18357092
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 24902612
(5S)-3-cycloheptyl-5-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]-1,3-oxazolidin-2-one
CID 25103958
(4-Cyclobutyl-1,4-diazepan-1-yl)-[3-[5-(trifluoromethyl)pyridin-2-yl]oxycyclobutyl]methanone
CID 58243375
(S)-2,2-dimethyl-4-[2-(5-trifluoromethyl-pyridin-2-yloxy)-ethyl]-oxazolidine-3-carboxylic acid tert-butyl ester
CID 59173205
Tert-butyl 2,2-dimethyl-4-[2-[5-(trifluoromethyl)pyridin-2-yl]oxyethyl]-1,3-oxazolidine-3-carboxylate
CID 67177197
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 74349786

Frequently Asked Questions

What is the IUPAC name of (9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of (9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid (CID 90217833) is (9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for (9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for (9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid is O=C(O)N1CCCN2C(=O)C(Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1.
What is the InChIKey of (9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is SKANQCTVUYLIPB-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H16F3N3O4/c16-15(17,18)9-2-3-12(19-7-9)25-11-6-10-8-20(14(23)24)4-1-5-21(10)13(11)22/h2-3,7,10-11H,1,4-6,8H2,(H,23,24)/t10-,11?/m0/s1.
What are the key properties of (9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid?
(9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 359.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-7-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 90217833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).