1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

C22H31N3O2 — CID 119754744

IUPAC1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESNC1C2CCC(C2)C1C(=O)N1CCCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C22H31N3O2/c23-21-18-9-8-17(15-18)20(21)22(27)25-12-4-11-24(13-14-25)19(26)10-7-16-5-2-1-3-6-16/h1-3,5-6,17-18,20-21H,4,7-15,23H2
InChIKeyBJPSWTROHBGTNM-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.05
Rot. Bonds4

About 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 119754744) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID119754744
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESNC1C2CCC(C2)C1C(=O)N1CCCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C22H31N3O2/c23-21-18-9-8-17(15-18)20(21)22(27)25-12-4-11-24(13-14-25)19(26)10-7-16-5-2-1-3-6-16/h1-3,5-6,17-18,20-21H,4,7-15,23H2
InChIKeyBJPSWTROHBGTNM-UHFFFAOYSA-N
XLogP2.05
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one with MolForge

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Related Compounds

(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119860775
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone;dihydrochloride
CID 119826840
2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 119840168
3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119306810
2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone
CID 119836889
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 120790290
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119710348
1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 119754752
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119738835
1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 71975296
4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 57085481
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 119754744) is 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is NC1C2CCC(C2)C1C(=O)N1CCCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is BJPSWTROHBGTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c23-21-18-9-8-17(15-18)20(21)22(27)25-12-4-11-24(13-14-25)19(26)10-7-16-5-2-1-3-6-16/h1-3,5-6,17-18,20-21H,4,7-15,23H2.
What are the key properties of 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 369.51 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 119754744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).