5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one

C20H26FN3O3 — CID 110280908

IUPAC5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one
SMILESC=CCN1CCCN(C(=O)C2OCC(=O)N(C)C2c2cccc(F)c2)CC1
InChIInChI=1S/C20H26FN3O3/c1-3-8-23-9-5-10-24(12-11-23)20(26)19-18(22(2)17(25)14-27-19)15-6-4-7-16(21)13-15/h3-4,6-7,13,18-19H,1,5,8-12,14H2,2H3
InChIKeyXHTOIVOSTYSOFI-UHFFFAOYSA-N
MW375.44 g/mol
LogP1.44
Rot. Bonds4

About 5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one

5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one (PubChem CID 110280908) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one
PubChem CID110280908
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one
SMILESC=CCN1CCCN(C(=O)C2OCC(=O)N(C)C2c2cccc(F)c2)CC1
InChIInChI=1S/C20H26FN3O3/c1-3-8-23-9-5-10-24(12-11-23)20(26)19-18(22(2)17(25)14-27-19)15-6-4-7-16(21)13-15/h3-4,6-7,13,18-19H,1,5,8-12,14H2,2H3
InChIKeyXHTOIVOSTYSOFI-UHFFFAOYSA-N
XLogP1.44
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-5-(3-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 95740004
(5S,6S)-5-(4-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 97457645
(5S,6R)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-5-phenylmorpholin-3-one
CID 95738132
(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one
CID 97457639
(5S,6S)-4-methyl-6-(4-methylpiperazine-1-carbonyl)-5-phenylmorpholin-3-one
CID 95738127
(2S,3S)-N-cyclopentyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 95739933
(2R,3R)-N-cyclopentyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 95739930
(5R,6R)-5-(4-ethylpiperazine-1-carbonyl)-6-(3-fluorophenyl)-1-methylpiperidin-2-one
CID 95740139
(5S,6S)-6-(3-fluorophenyl)-1-methyl-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 95740162
(2S,3S)-3-(3-fluorophenyl)-4-methyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-2-carboxamide
CID 95739882
3-(3-fluorophenyl)-N-(3-hydroxypropyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 71689506
(2S,3S)-3-(3-fluorophenyl)-N-(3-hydroxypropyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 95739961

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one?
The IUPAC name of 5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one (CID 110280908) is 5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one.
What is the SMILES notation for 5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one?
The canonical SMILES for 5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one is C=CCN1CCCN(C(=O)C2OCC(=O)N(C)C2c2cccc(F)c2)CC1.
What is the InChIKey of 5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one?
The InChIKey is XHTOIVOSTYSOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-3-8-23-9-5-10-24(12-11-23)20(26)19-18(22(2)17(25)14-27-19)15-6-4-7-16(21)13-15/h3-4,6-7,13,18-19H,1,5,8-12,14H2,2H3.
What are the key properties of 5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one?
5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one has a molecular weight of 375.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-methyl-6-(4-prop-2-enyl-1,4-diazepane-1-carbonyl)morpholin-3-one is sourced from PubChem (CID 110280908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).