3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one

C21H31N3O4 — CID 120929520

IUPAC3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)cc1
InChIInChI=1S/C21H31N3O4/c1-16-20(22-10-15-28-16)21(26)24-12-3-11-23(13-14-24)19(25)9-6-17-4-7-18(27-2)8-5-17/h4-5,7-8,16,20,22H,3,6,9-15H2,1-2H3/t16-,20+/m1/s1
InChIKeyGLLNGHWZPSUPPH-UZLBHIALSA-N
MW389.50 g/mol
LogP1.07
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 120929520) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID120929520
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)cc1
InChIInChI=1S/C21H31N3O4/c1-16-20(22-10-15-28-16)21(26)24-12-3-11-23(13-14-24)19(25)9-6-17-4-7-18(27-2)8-5-17/h4-5,7-8,16,20,22H,3,6,9-15H2,1-2H3/t16-,20+/m1/s1
InChIKeyGLLNGHWZPSUPPH-UZLBHIALSA-N
XLogP1.07
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311328
3-(4-methoxyphenyl)-1-[4-(morpholine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 119754722
3-(4-methoxyphenyl)-1-[4-(piperidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311324
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
3-(4-methoxyphenyl)-1-[4-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120626309
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride
CID 120927171
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 52511912
2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one
CID 120934263
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119754727
3-(4-methoxyphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110803631

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one (CID 120929520) is 3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is GLLNGHWZPSUPPH-UZLBHIALSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16-20(22-10-15-28-16)21(26)24-12-3-11-23(13-14-24)19(25)9-6-17-4-7-18(27-2)8-5-17/h4-5,7-8,16,20,22H,3,6,9-15H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of 3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 389.50 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 120929520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).