1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one

C21H20F2N4O4 — CID 23964317

IUPAC1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one
SMILESCCC(=O)c1cc(F)c(OCC2CN(C(=O)c3ccc4n[nH]nc4c3)CCO2)c(F)c1
InChIInChI=1S/C21H20F2N4O4/c1-2-19(28)13-7-15(22)20(16(23)8-13)31-11-14-10-27(5-6-30-14)21(29)12-3-4-17-18(9-12)25-26-24-17/h3-4,7-9,14H,2,5-6,10-11H2,1H3,(H,24,25,26)
InChIKeyBEILESQDNGESFG-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.75
Rot. Bonds6

About 1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one

1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one (PubChem CID 23964317) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one
PubChem CID23964317
Molecular FormulaC21H20F2N4O4
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one
SMILESCCC(=O)c1cc(F)c(OCC2CN(C(=O)c3ccc4n[nH]nc4c3)CCO2)c(F)c1
InChIInChI=1S/C21H20F2N4O4/c1-2-19(28)13-7-15(22)20(16(23)8-13)31-11-14-10-27(5-6-30-14)21(29)12-3-4-17-18(9-12)25-26-24-17/h3-4,7-9,14H,2,5-6,10-11H2,1H3,(H,24,25,26)
InChIKeyBEILESQDNGESFG-UHFFFAOYSA-N
XLogP2.75
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one with MolForge

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Related Compounds

1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one
CID 3747627
1-[4-[[4-(2,2-diphenylacetyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one
CID 3272665
1-[3,5-difluoro-4-[[4-(2-methoxy-4-methylsulfanylbenzoyl)morpholin-2-yl]methoxy]phenyl]propan-1-one
CID 3768137
2H-benzotriazol-5-yl-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methanone
CID 6413056
[2-[2-[(2,6-difluoro-4-propanoylphenoxy)methyl]morpholin-4-yl]-2-oxo-1-phenylethyl] acetate
CID 3859574
2H-benzotriazol-5-yl-[(2R)-2-(4-methylpentyl)morpholin-4-yl]methanone
CID 42519260
(3,4-difluorophenyl)-[2-[(4-methylphenoxy)methyl]morpholin-4-yl]methanone
CID 46100398
1-[3,5-difluoro-4-[[4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]propan-1-one
CID 74226394
1-[4-[[4-[(4,5-dimethylfuran-2-yl)methyl]morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one
CID 74228421
[2-[(3,4-difluorophenoxy)methyl]morpholin-4-yl]-(4-fluorophenyl)methanone
CID 42849205
[(2R)-2-ethylmorpholin-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 51934437
[2-(ethoxymethyl)morpholin-4-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 136555325

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one?
The IUPAC name of 1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one (CID 23964317) is 1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one.
What is the SMILES notation for 1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one?
The canonical SMILES for 1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one is CCC(=O)c1cc(F)c(OCC2CN(C(=O)c3ccc4n[nH]nc4c3)CCO2)c(F)c1.
What is the InChIKey of 1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one?
The InChIKey is BEILESQDNGESFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-2-19(28)13-7-15(22)20(16(23)8-13)31-11-14-10-27(5-6-30-14)21(29)12-3-4-17-18(9-12)25-26-24-17/h3-4,7-9,14H,2,5-6,10-11H2,1H3,(H,24,25,26).
What are the key properties of 1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one?
1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one has a molecular weight of 430.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one is sourced from PubChem (CID 23964317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).