(3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

C19H20FN5O — CID 53203474

IUPAC(3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc2nnc(N3CCCN(C(=O)c4cccc(F)c4)CC3)n12
InChIInChI=1S/C19H20FN5O/c1-14-5-2-8-17-21-22-19(25(14)17)24-10-4-9-23(11-12-24)18(26)15-6-3-7-16(20)13-15/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyGQJZUGIKABDWPE-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.53
Rot. Bonds2

About (3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

(3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 53203474) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID53203474
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name(3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc2nnc(N3CCCN(C(=O)c4cccc(F)c4)CC3)n12
InChIInChI=1S/C19H20FN5O/c1-14-5-2-8-17-21-22-19(25(14)17)24-10-4-9-23(11-12-24)18(26)15-6-3-7-16(20)13-15/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyGQJZUGIKABDWPE-UHFFFAOYSA-N
XLogP2.53
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 53203471
(4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
CID 53203627
(3-methoxy-4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
CID 53203626
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(3-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 20878041
[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 53203643
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 46063873
(3-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3896107
[4-(3-fluorobenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347138
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (CID 53203474) is (3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is Cc1cccc2nnc(N3CCCN(C(=O)c4cccc(F)c4)CC3)n12.
What is the InChIKey of (3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GQJZUGIKABDWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-14-5-2-8-17-21-22-19(25(14)17)24-10-4-9-23(11-12-24)18(26)15-6-3-7-16(20)13-15/h2-3,5-8,13H,4,9-12H2,1H3.
What are the key properties of (3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
(3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 353.40 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53203474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).