(3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one

C19H18F2N2O3 — CID 124620018

IUPAC(3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)NCCCN1C(=O)c1ccc(Oc2ccc(F)cc2F)cc1
InChIInChI=1S/C19H18F2N2O3/c1-12-18(24)22-9-2-10-23(12)19(25)13-3-6-15(7-4-13)26-17-8-5-14(20)11-16(17)21/h3-8,11-12H,2,9-10H2,1H3,(H,22,24)/t12-/m1/s1
InChIKeyMWZWCCYSNBYWLY-GFCCVEGCSA-N
MW360.36 g/mol
LogP3.11
Rot. Bonds3

About (3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one

(3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 124620018) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is (3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one
PubChem CID124620018
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name(3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)NCCCN1C(=O)c1ccc(Oc2ccc(F)cc2F)cc1
InChIInChI=1S/C19H18F2N2O3/c1-12-18(24)22-9-2-10-23(12)19(25)13-3-6-15(7-4-13)26-17-8-5-14(20)11-16(17)21/h3-8,11-12H,2,9-10H2,1H3,(H,22,24)/t12-/m1/s1
InChIKeyMWZWCCYSNBYWLY-GFCCVEGCSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119577253
[4-(2,4-difluorophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649389
[4-(2,4-difluorophenoxy)phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 95623125
[(4R)-3-[4-(2,4-difluorophenoxy)benzoyl]-1,3-thiazolidin-4-yl]-pyrrolidin-1-ylmethanone
CID 99807203
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone
CID 120659467
[4-(2,4-difluorophenoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645123
(3R)-4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methyl-1,4-diazepan-2-one
CID 124620027
4-(2,4-difluorophenoxy)benzoyl chloride
CID 90119275
3-methyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-2-one
CID 63091999
(3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 70320002
(3R)-3-methyl-4-(4-phenylbenzoyl)piperazin-2-one
CID 25283888
4-(3,4-dimethylbenzoyl)-3-methylpiperazin-2-one
CID 63373754

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one (CID 124620018) is (3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one is C[C@@H]1C(=O)NCCCN1C(=O)c1ccc(Oc2ccc(F)cc2F)cc1.
What is the InChIKey of (3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is MWZWCCYSNBYWLY-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-12-18(24)22-9-2-10-23(12)19(25)13-3-6-15(7-4-13)26-17-8-5-14(20)11-16(17)21/h3-8,11-12H,2,9-10H2,1H3,(H,22,24)/t12-/m1/s1.
What are the key properties of (3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one?
(3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 360.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 124620018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).