2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one

C21H28FN5O — CID 95832869

IUPAC2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCN1CCc2nnc([C@@H]3CCCN3C(=O)C(C)(C)c3cccc(F)c3)n2CC1
InChIInChI=1S/C21H28FN5O/c1-21(2,15-6-4-7-16(22)14-15)20(28)26-10-5-8-17(26)19-24-23-18-9-11-25(3)12-13-27(18)19/h4,6-7,14,17H,5,8-13H2,1-3H3/t17-/m0/s1
InChIKeyITHFIJCTHTYFBD-KRWDZBQOSA-N
MW385.49 g/mol
LogP2.55
Rot. Bonds3

About 2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one

2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 95832869) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID95832869
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCN1CCc2nnc([C@@H]3CCCN3C(=O)C(C)(C)c3cccc(F)c3)n2CC1
InChIInChI=1S/C21H28FN5O/c1-21(2,15-6-4-7-16(22)14-15)20(28)26-10-5-8-17(26)19-24-23-18-9-11-25(3)12-13-27(18)19/h4,6-7,14,17H,5,8-13H2,1-3H3/t17-/m0/s1
InChIKeyITHFIJCTHTYFBD-KRWDZBQOSA-N
XLogP2.55
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(3-fluorophenyl)-2-methyl-1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 110262998
1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 110268524
3-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92622236
2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120823460
2-(2,4-difluorophenoxy)-1-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]ethanone
CID 95833869
(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 95833939
3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 92622268
2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92637294
[2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-(2-phenylphenyl)methanone
CID 110263562
1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262958
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527
(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 95833927

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one (CID 95832869) is 2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one is CN1CCc2nnc([C@@H]3CCCN3C(=O)C(C)(C)c3cccc(F)c3)n2CC1.
What is the InChIKey of 2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ITHFIJCTHTYFBD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-21(2,15-6-4-7-16(22)14-15)20(28)26-10-5-8-17(26)19-24-23-18-9-11-25(3)12-13-27(18)19/h4,6-7,14,17H,5,8-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 385.49 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-methyl-1-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95832869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).