4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one

C27H27N3O3 — CID 118757851

IUPAC4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CCN1Cc1ccc2ccccc2c1
InChIInChI=1S/C27H27N3O3/c31-25-12-14-28(27(33)23-7-3-8-24(18-23)30-13-4-9-26(30)32)15-16-29(25)19-20-10-11-21-5-1-2-6-22(21)17-20/h1-3,5-8,10-11,17-18H,4,9,12-16,19H2
InChIKeyDHXSUKYJFHAISC-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.84
Rot. Bonds4

About 4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one

4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one (PubChem CID 118757851) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one
PubChem CID118757851
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CCN1Cc1ccc2ccccc2c1
InChIInChI=1S/C27H27N3O3/c31-25-12-14-28(27(33)23-7-3-8-24(18-23)30-13-4-9-26(30)32)15-16-29(25)19-20-10-11-21-5-1-2-6-22(21)17-20/h1-3,5-8,10-11,17-18H,4,9,12-16,19H2
InChIKeyDHXSUKYJFHAISC-UHFFFAOYSA-N
XLogP3.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
CID 42276396
1-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 55432883
1-[3-[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 110308578
1-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9208433
1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
CID 26400042
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
1-[3-(4-benzoylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 18145970
1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 17453970
1-[3-(4-phenylmethoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 51278700
1-[[3-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 9255772
1-[[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9210040
1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]pyrrolidin-2-one
CID 3240026

Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one (CID 118757851) is 4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CCN1Cc1ccc2ccccc2c1.
What is the InChIKey of 4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is DHXSUKYJFHAISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c31-25-12-14-28(27(33)23-7-3-8-24(18-23)30-13-4-9-26(30)32)15-16-29(25)19-20-10-11-21-5-1-2-6-22(21)17-20/h1-3,5-8,10-11,17-18H,4,9,12-16,19H2.
What are the key properties of 4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one?
4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 441.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 118757851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).