4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide

C20H22FN3O4 — CID 167780665

IUPAC4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1CCN(C(=O)c2ccc(F)c3ccccc23)CC(O)C1
InChIInChI=1S/C20H22FN3O4/c21-17-6-5-16(14-3-1-2-4-15(14)17)20(28)24-10-9-23(11-13(25)12-24)19(27)8-7-18(22)26/h1-6,13,25H,7-12H2,(H2,22,26)
InChIKeyBSQVEGYSSUUUHH-UHFFFAOYSA-N
MW387.41 g/mol
LogP0.89
Rot. Bonds4

About 4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide

4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide (PubChem CID 167780665) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide
PubChem CID167780665
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1CCN(C(=O)c2ccc(F)c3ccccc23)CC(O)C1
InChIInChI=1S/C20H22FN3O4/c21-17-6-5-16(14-3-1-2-4-15(14)17)20(28)24-10-9-23(11-13(25)12-24)19(27)8-7-18(22)26/h1-6,13,25H,7-12H2,(H2,22,26)
InChIKeyBSQVEGYSSUUUHH-UHFFFAOYSA-N
XLogP0.89
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
CID 171680208
(4-fluoronaphthalen-1-yl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70203335
(4-fluoronaphthalen-1-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 125140917
(1-hydroxynaphthalen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918604
methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate
CID 110817877
3-amino-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 53409663
[(2S)-2-(aminomethyl)morpholin-4-yl]-(2-fluorophenyl)methanone
CID 42252423
(1-hydroxynaphthalen-2-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 43392987
(5-amino-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917475
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 55179362
(3-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 103900375
5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile
CID 167900227

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide (CID 167780665) is 4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide is NC(=O)CCC(=O)N1CCN(C(=O)c2ccc(F)c3ccccc23)CC(O)C1.
What is the InChIKey of 4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide?
The InChIKey is BSQVEGYSSUUUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c21-17-6-5-16(14-3-1-2-4-15(14)17)20(28)24-10-9-23(11-13(25)12-24)19(27)8-7-18(22)26/h1-6,13,25H,7-12H2,(H2,22,26).
What are the key properties of 4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide?
4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide has a molecular weight of 387.41 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide is sourced from PubChem (CID 167780665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).