(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

C20H26FN3O2 — CID 119710348

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESNC1C2CCC(C2)C1C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN3O2/c21-16-6-4-13(5-7-16)19(25)23-8-1-9-24(11-10-23)20(26)17-14-2-3-15(12-14)18(17)22/h4-7,14-15,17-18H,1-3,8-12,22H2
InChIKeyRMTUJAMKAVUTIM-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.87
Rot. Bonds2

About (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 119710348) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID119710348
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESNC1C2CCC(C2)C1C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN3O2/c21-16-6-4-13(5-7-16)19(25)23-8-1-9-24(11-10-23)20(26)17-14-2-3-15(12-14)18(17)22/h4-7,14-15,17-18H,1-3,8-12,22H2
InChIKeyRMTUJAMKAVUTIM-UHFFFAOYSA-N
XLogP1.87
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119710568
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-hydroxybenzoyl)piperazin-1-yl]methanone
CID 119730632
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119738835
[(1S,2S,3R,4S)-3-amino-2-bicyclo[2.2.1]heptanyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 124698479
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119399343
(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-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 119720544
(3-aminocyclohexyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119710030
(3-aminocyclopentyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119710026
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119826971
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 119754744

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 119710348) is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is NC1C2CCC(C2)C1C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RMTUJAMKAVUTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c21-16-6-4-13(5-7-16)19(25)23-8-1-9-24(11-10-23)20(26)17-14-2-3-15(12-14)18(17)22/h4-7,14-15,17-18H,1-3,8-12,22H2.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 359.45 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119710348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).