(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone

C19H20FN3O3 — CID 110808459

IUPAC(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3cccnc3)CC2)cc1F
InChIInChI=1S/C19H20FN3O3/c1-26-17-6-5-14(12-16(17)20)18(24)22-8-3-9-23(11-10-22)19(25)15-4-2-7-21-13-15/h2,4-7,12-13H,3,8-11H2,1H3
InChIKeyDPPNJYJATJYGOZ-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.22
Rot. Bonds3

About (3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone

(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808459) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808459
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3cccnc3)CC2)cc1F
InChIInChI=1S/C19H20FN3O3/c1-26-17-6-5-14(12-16(17)20)18(24)22-8-3-9-23(11-10-22)19(25)15-4-2-7-21-13-15/h2,4-7,12-13H,3,8-11H2,1H3
InChIKeyDPPNJYJATJYGOZ-UHFFFAOYSA-N
XLogP2.22
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
(4-methoxy-3-methylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802881
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
[4-(2-methoxy-4,5-dimethylbenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802901
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
4-(3-fluoro-4-methoxybenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810353
(3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 87054141
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808457
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110808459) is (3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(C(=O)c3cccnc3)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DPPNJYJATJYGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-26-17-6-5-14(12-16(17)20)18(24)22-8-3-9-23(11-10-22)19(25)15-4-2-7-21-13-15/h2,4-7,12-13H,3,8-11H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 357.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).