3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

C19H26F2N2O3 — CID 125162968

IUPAC3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1F)N1CCCO[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C19H26F2N2O3/c20-16-4-2-15(18(21)12-16)3-5-19(24)23-6-1-9-26-17(14-23)13-22-7-10-25-11-8-22/h2,4,12,17H,1,3,5-11,13-14H2/t17-/m0/s1
InChIKeyOIXGWQFUVWOCID-KRWDZBQOSA-N
MW368.42 g/mol
LogP1.85
Rot. Bonds5

About 3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 125162968) has the molecular formula C19H26F2N2O3 and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
PubChem CID125162968
Molecular FormulaC19H26F2N2O3
Molecular Weight368.42 g/mol
Exact Mass368.19
IUPAC Name3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1F)N1CCCO[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C19H26F2N2O3/c20-16-4-2-15(18(21)12-16)3-5-19(24)23-6-1-9-26-17(14-23)13-22-7-10-25-11-8-22/h2,4,12,17H,1,3,5-11,13-14H2/t17-/m0/s1
InChIKeyOIXGWQFUVWOCID-KRWDZBQOSA-N
XLogP1.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one with MolForge

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Related Compounds

[1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 97127856
4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74241217
3-(2,4-difluorophenyl)-1-(1,2-oxazolidin-2-yl)propan-1-one
CID 99701699
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99973661
3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
CID 97136529
(2,4-difluorophenyl)-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42849221
1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
CID 90653809
(9aR)-2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95129390
[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72871043
1-[(2R)-2-benzylmorpholin-4-yl]-3-(2-fluorophenyl)propan-1-one
CID 42462570
(2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 97434875
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25460368

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (CID 125162968) is 3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is O=C(CCc1ccc(F)cc1F)N1CCCO[C@@H](CN2CCOCC2)C1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is OIXGWQFUVWOCID-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26F2N2O3/c20-16-4-2-15(18(21)12-16)3-5-19(24)23-6-1-9-26-17(14-23)13-22-7-10-25-11-8-22/h2,4,12,17H,1,3,5-11,13-14H2/t17-/m0/s1.
What are the key properties of 3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 368.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 125162968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).