1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride

C18H26ClN3O2 — CID 120623924

IUPAC1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCNC(=O)CC2c2ccccc2)CCN1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-13-11-15(7-8-19-13)18(23)21-10-9-20-17(22)12-16(21)14-5-3-2-4-6-14;/h2-6,13,15-16,19H,7-12H2,1H3,(H,20,22);1H/t13-,15-,16?;/m0./s1
InChIKeyRTFLJVUICUTVAB-LADKAVATSA-N
MW351.88 g/mol
LogP1.89
Rot. Bonds2

About 1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride

1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride (PubChem CID 120623924) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride.

Molecular Properties

Compound Name1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
PubChem CID120623924
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCNC(=O)CC2c2ccccc2)CCN1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-13-11-15(7-8-19-13)18(23)21-10-9-20-17(22)12-16(21)14-5-3-2-4-6-14;/h2-6,13,15-16,19H,7-12H2,1H3,(H,20,22);1H/t13-,15-,16?;/m0./s1
InChIKeyRTFLJVUICUTVAB-LADKAVATSA-N
XLogP1.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride with MolForge

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Related Compounds

(2-methyl-4-phenylpyrrolidin-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120633950
(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one
CID 95283420
(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
CID 94674997
[2-(4-fluorophenyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120637114
[2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120622148
7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
CID 56819649
(7S)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195538
(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195535
1-(morpholine-2-carbonyl)-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 119736164
1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one
CID 106740000
4-(2-phenylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 78982970
3-ethyl-4-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperazin-2-one
CID 120630858

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
The IUPAC name of 1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride (CID 120623924) is 1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride.
What is the SMILES notation for 1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
The canonical SMILES for 1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride is C[C@H]1C[C@@H](C(=O)N2CCNC(=O)CC2c2ccccc2)CCN1.Cl.
What is the InChIKey of 1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
The InChIKey is RTFLJVUICUTVAB-LADKAVATSA-N. The full InChI is InChI=1S/C18H25N3O2.ClH/c1-13-11-15(7-8-19-13)18(23)21-10-9-20-17(22)12-16(21)14-5-3-2-4-6-14;/h2-6,13,15-16,19H,7-12H2,1H3,(H,20,22);1H/t13-,15-,16?;/m0./s1.
What are the key properties of 1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride is sourced from PubChem (CID 120623924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).