1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one

C22H25N3O3 — CID 20881289

IUPAC1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one
SMILESCOc1ccc(CN2CC(C(=O)N3CCNc4ccccc4C3)CC2=O)cc1
InChIInChI=1S/C22H25N3O3/c1-28-19-8-6-16(7-9-19)13-25-15-18(12-21(25)26)22(27)24-11-10-23-20-5-3-2-4-17(20)14-24/h2-9,18,23H,10-15H2,1H3
InChIKeyQQDYBQPZQYXUHJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.50
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one

1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one (PubChem CID 20881289) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one
PubChem CID20881289
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one
SMILESCOc1ccc(CN2CC(C(=O)N3CCNc4ccccc4C3)CC2=O)cc1
InChIInChI=1S/C22H25N3O3/c1-28-19-8-6-16(7-9-19)13-25-15-18(12-21(25)26)22(27)24-11-10-23-20-5-3-2-4-17(20)14-24/h2-9,18,23H,10-15H2,1H3
InChIKeyQQDYBQPZQYXUHJ-UHFFFAOYSA-N
XLogP2.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one with MolForge

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Related Compounds

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 113184636
1-[(4-methoxyphenyl)methyl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 24720670
1-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42997864
1-[(4-methoxyphenyl)methyl]-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119564011
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 119413472
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 42881975
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 119625408
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749
4-[1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazin-2-one
CID 45241287
4-[(3S)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazin-2-one
CID 29022609
4-[(3R)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazin-2-one
CID 29022610
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one (CID 20881289) is 1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one is COc1ccc(CN2CC(C(=O)N3CCNc4ccccc4C3)CC2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one?
The InChIKey is QQDYBQPZQYXUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-19-8-6-16(7-9-19)13-25-15-18(12-21(25)26)22(27)24-11-10-23-20-5-3-2-4-17(20)14-24/h2-9,18,23H,10-15H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one?
1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one has a molecular weight of 379.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 20881289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).