(3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

C19H20FN5O2 — CID 87054141

IUPAC(3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(c3nnc4ccccn34)CC2)cc1F
InChIInChI=1S/C19H20FN5O2/c1-27-16-7-6-14(13-15(16)20)18(26)23-8-4-9-24(12-11-23)19-22-21-17-5-2-3-10-25(17)19/h2-3,5-7,10,13H,4,8-9,11-12H2,1H3
InChIKeyPEGSGOTWYWLHFH-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.23
Rot. Bonds3

About (3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

(3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 87054141) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID87054141
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name(3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(c3nnc4ccccn34)CC2)cc1F
InChIInChI=1S/C19H20FN5O2/c1-27-16-7-6-14(13-15(16)20)18(26)23-8-4-9-24(12-11-23)19-22-21-17-5-2-3-10-25(17)19/h2-3,5-7,10,13H,4,8-9,11-12H2,1H3
InChIKeyPEGSGOTWYWLHFH-UHFFFAOYSA-N
XLogP2.23
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 53203701
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651
(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808459
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(1,5-dimethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 139598620
2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone
CID 53203462
pyridin-3-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
CID 53203405
(1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 53203469
4-(3-fluoro-4-methoxybenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810353
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
(3-methoxy-4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
CID 53203626
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343513

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (CID 87054141) is (3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(c3nnc4ccccn34)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PEGSGOTWYWLHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-27-16-7-6-14(13-15(16)20)18(26)23-8-4-9-24(12-11-23)19-22-21-17-5-2-3-10-25(17)19/h2-3,5-7,10,13H,4,8-9,11-12H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 369.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 87054141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).