1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione

C22H34N2O3 — CID 108545396

IUPAC1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H34N2O3/c1-16(25)3-4-20(26)23-5-2-6-24(8-7-23)21(27)15-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-19H,2-15H2,1H3
InChIKeyNHEFJVZJBLZHTC-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.02
Rot. Bonds5

About 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione

1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione (PubChem CID 108545396) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
PubChem CID108545396
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H34N2O3/c1-16(25)3-4-20(26)23-5-2-6-24(8-7-23)21(27)15-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-19H,2-15H2,1H3
InChIKeyNHEFJVZJBLZHTC-UHFFFAOYSA-N
XLogP3.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione with MolForge

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Related Compounds

(3,5-Dimethyltricyclo[3.3.1.1~3,7~]dec-1-yl)(4-methyl-1,4-diazepan-1-yl)methanone
CID 6468261
[4-(Adamantane-1-carbonyl)-6-(trifluoromethyl)-1,4-diazepan-1-yl]-(1-adamantyl)methanone
CID 172113243
[4-(Adamantane-1-carbonyl)-6-fluoro-1,4-diazepan-1-yl]-(1-adamantyl)methanone
CID 172113268
1-[4-[2-(1-Adamantyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543655
1-[4-(Adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543743
2-[3-[2-(dipropylamino)-2-oxoethyl]-1-adamantyl]-N,N-dipropylacetamide
CID 2888172
1-Acetyl-4-(1-adamantylacetyl)-1,4-diazepan-6-ol
CID 131950442
[4-(Adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1-adamantyl)methanone
CID 4196568
N-methyl-N-[8-methyl-6-(2-methylpropyl)-5-oxononyl]adamantane-1-carboxamide
CID 57548987
N-[3-[adamantane-1-carbonyl(methyl)amino]propyl]-N-methyladamantane-1-carboxamide
CID 59129817
(3,5-Dimethyl-1-adamantyl)-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]methanone
CID 71262821
4-(3,5-Dimethyladamantane-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,4-diazepan-2-one
CID 71262823

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione (CID 108545396) is 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione?
The InChIKey is NHEFJVZJBLZHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-16(25)3-4-20(26)23-5-2-6-24(8-7-23)21(27)15-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-19H,2-15H2,1H3.
What are the key properties of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione?
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione has a molecular weight of 374.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione is sourced from PubChem (CID 108545396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).