1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one

C20H25N3O2 — CID 56817974

IUPAC1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one
SMILESCCn1c(C)cc(C(=O)N2CCNC(=O)CC2c2ccccc2)c1C
InChIInChI=1S/C20H25N3O2/c1-4-22-14(2)12-17(15(22)3)20(25)23-11-10-21-19(24)13-18(23)16-8-6-5-7-9-16/h5-9,12,18H,4,10-11,13H2,1-3H3,(H,21,24)
InChIKeyBYUODTPDRKIMMH-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.83
Rot. Bonds3

About 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one

1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one (PubChem CID 56817974) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one
PubChem CID56817974
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one
SMILESCCn1c(C)cc(C(=O)N2CCNC(=O)CC2c2ccccc2)c1C
InChIInChI=1S/C20H25N3O2/c1-4-22-14(2)12-17(15(22)3)20(25)23-11-10-21-19(24)13-18(23)16-8-6-5-7-9-16/h5-9,12,18H,4,10-11,13H2,1-3H3,(H,21,24)
InChIKeyBYUODTPDRKIMMH-UHFFFAOYSA-N
XLogP2.83
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 49327875
(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
CID 94674997
(7R)-1-(2-methylpyrimidine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 95144787
1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
CID 126801090
(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one
CID 95141444
7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
CID 56819649
(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile
CID 86840309
(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195535
(7S)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195538
1-(morpholine-2-carbonyl)-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 119736164
1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 120623924
4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122023249

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one (CID 56817974) is 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one is CCn1c(C)cc(C(=O)N2CCNC(=O)CC2c2ccccc2)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one?
The InChIKey is BYUODTPDRKIMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-4-22-14(2)12-17(15(22)3)20(25)23-11-10-21-19(24)13-18(23)16-8-6-5-7-9-16/h5-9,12,18H,4,10-11,13H2,1-3H3,(H,21,24).
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one?
1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one has a molecular weight of 339.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 56817974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).