1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one

C20H22FN3O2 — CID 78898612

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H22FN3O2/c21-18-5-2-1-4-17(18)20(26)24-13-3-12-23(14-15-24)19(25)7-6-16-8-10-22-11-9-16/h1-2,4-5,8-11H,3,6-7,12-15H2
InChIKeyNMZJNTNTNJIVLR-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.53
Rot. Bonds4

About 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 78898612) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID78898612
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H22FN3O2/c21-18-5-2-1-4-17(18)20(26)24-13-3-12-23(14-15-24)19(25)7-6-16-8-10-22-11-9-16/h1-2,4-5,8-11H,3,6-7,12-15H2
InChIKeyNMZJNTNTNJIVLR-UHFFFAOYSA-N
XLogP2.53
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 78850093
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
3-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798237
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
3-(2-fluorophenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110603269
3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798892
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866857
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
1-methyl-5-[4-(3-pyridin-4-ylpropanoyl)-1,4-diazepane-1-carbonyl]pyridin-2-one
CID 137337200
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547863

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one (CID 78898612) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one is O=C(CCc1ccncc1)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is NMZJNTNTNJIVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-18-5-2-1-4-17(18)20(26)24-13-3-12-23(14-15-24)19(25)7-6-16-8-10-22-11-9-16/h1-2,4-5,8-11H,3,6-7,12-15H2.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 355.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 78898612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).