(2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone

C17H22F2N2O3 — CID 118741490

IUPAC(2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1F)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C17H22F2N2O3/c18-12-1-2-13(14(19)11-12)17(23)21-5-3-15(16(22)4-6-21)20-7-9-24-10-8-20/h1-2,11,15-16,22H,3-10H2/t15-,16-/m0/s1
InChIKeyOVBQAOJWAGNEIO-HOTGVXAUSA-N
MW340.37 g/mol
LogP1.26
Rot. Bonds2

About (2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone

(2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone (PubChem CID 118741490) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
PubChem CID118741490
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name(2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1F)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C17H22F2N2O3/c18-12-1-2-13(14(19)11-12)17(23)21-5-3-15(16(22)4-6-21)20-7-9-24-10-8-20/h1-2,11,15-16,22H,3-10H2/t15-,16-/m0/s1
InChIKeyOVBQAOJWAGNEIO-HOTGVXAUSA-N
XLogP1.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
CID 110164372
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
[4-(1-aminoethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63595679
[4-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methoxy]phenyl]-morpholin-4-ylmethanone
CID 53150445
[4-(chloromethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63398395
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
N'-(cyclopropanecarbonyl)-1-(2,4-difluorobenzoyl)piperidine-4-carbohydrazide
CID 30457041
(2,4-difluorophenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585099
(2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 97339474
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 80677225
(3-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone (CID 118741490) is (2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone is O=C(c1ccc(F)cc1F)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1.
What is the InChIKey of (2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
The InChIKey is OVBQAOJWAGNEIO-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c18-12-1-2-13(14(19)11-12)17(23)21-5-3-15(16(22)4-6-21)20-7-9-24-10-8-20/h1-2,11,15-16,22H,3-10H2/t15-,16-/m0/s1.
What are the key properties of (2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
(2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone has a molecular weight of 340.37 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone is sourced from PubChem (CID 118741490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).