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

C21H28FN5O — CID 110260287

IUPAC3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCN1CCc2nnc(C3CCCN(C(=O)CCc4ccc(F)cc4)C3)n2CC1
InChIInChI=1S/C21H28FN5O/c1-25-12-10-19-23-24-21(27(19)14-13-25)17-3-2-11-26(15-17)20(28)9-6-16-4-7-18(22)8-5-16/h4-5,7-8,17H,2-3,6,9-15H2,1H3
InChIKeyXUJJHDQTPMEWOD-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.24
Rot. Bonds4

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

3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 110260287) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID110260287
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCN1CCc2nnc(C3CCCN(C(=O)CCc4ccc(F)cc4)C3)n2CC1
InChIInChI=1S/C21H28FN5O/c1-25-12-10-19-23-24-21(27(19)14-13-25)17-3-2-11-26(15-17)20(28)9-6-16-4-7-18(22)8-5-16/h4-5,7-8,17H,2-3,6,9-15H2,1H3
InChIKeyXUJJHDQTPMEWOD-UHFFFAOYSA-N
XLogP2.24
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(4-fluorophenoxy)-1-[(3R)-3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]ethanone
CID 95831047
2-(4-fluorophenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110260206
3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260199
2-(4-fluorophenoxy)-1-[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92623966
3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one
CID 97062071
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
3-cyclopentyl-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260198
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 75479285
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
3-(4-fluorophenyl)-1-[(3R)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]propan-1-one
CID 125018293
1-[3-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4-pyridin-2-ylbutan-1-one
CID 95831007
7-[(3S)-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 92630847

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one (CID 110260287) is 3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one is CN1CCc2nnc(C3CCCN(C(=O)CCc4ccc(F)cc4)C3)n2CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is XUJJHDQTPMEWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-25-12-10-19-23-24-21(27(19)14-13-25)17-3-2-11-26(15-17)20(28)9-6-16-4-7-18(22)8-5-16/h4-5,7-8,17H,2-3,6,9-15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 385.49 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110260287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).