4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one

C18H27FN2O2 — CID 56862645

IUPAC4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCOCCN1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C18H27FN2O2/c1-14(2)17-13-20(10-11-23-3)9-8-18(22)21(17)12-15-4-6-16(19)7-5-15/h4-7,14,17H,8-13H2,1-3H3
InChIKeyFGJSAGGRUJXBSY-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.53
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one

4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56862645) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56862645
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCOCCN1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C18H27FN2O2/c1-14(2)17-13-20(10-11-23-3)9-8-18(22)21(17)12-15-4-6-16(19)7-5-15/h4-7,14,17H,8-13H2,1-3H3
InChIKeyFGJSAGGRUJXBSY-UHFFFAOYSA-N
XLogP2.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558414
4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56879089
1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56869849
(3R)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550050
(3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550433
3-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N,N-dimethylpropanamide
CID 95524892
4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
CID 56880965
(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550370
2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 95556316
4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56875684
N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide
CID 95552265
(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95551332

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 56862645) is 4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one is COCCN1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is FGJSAGGRUJXBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-14(2)17-13-20(10-11-23-3)9-8-18(22)21(17)12-15-4-6-16(19)7-5-15/h4-7,14,17H,8-13H2,1-3H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one?
4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 322.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56862645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).