[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C19H20FN3O2 — CID 86991528

IUPAC[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1ccc(F)cc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C19H20FN3O2/c1-14-3-4-16(20)13-17(14)19(25)23-10-2-9-22(11-12-23)18(24)15-5-7-21-8-6-15/h3-8,13H,2,9-12H2,1H3
InChIKeyYGMHRKQCFYACKA-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.52
Rot. Bonds2

About [4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 86991528) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is [4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID86991528
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1ccc(F)cc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C19H20FN3O2/c1-14-3-4-16(20)13-17(14)19(25)23-10-2-9-22(11-12-23)18(24)15-5-7-21-8-6-15/h3-8,13H,2,9-12H2,1H3
InChIKeyYGMHRKQCFYACKA-UHFFFAOYSA-N
XLogP2.52
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
[4-[1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 87045411
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049975
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(5-fluoro-2-methylphenyl)methanone
CID 56906082
[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808590
(5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
CID 134704091
[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803086
[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991537
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945

Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 86991528) is [4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is Cc1ccc(F)cc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of [4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is YGMHRKQCFYACKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-14-3-4-16(20)13-17(14)19(25)23-10-2-9-22(11-12-23)18(24)15-5-7-21-8-6-15/h3-8,13H,2,9-12H2,1H3.
What are the key properties of [4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 341.39 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 86991528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).