(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride

C17H30ClF2N3O — CID 120993815

IUPAC(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)N1CCCN(CC(F)F)CC1)C2
InChIInChI=1S/C17H29F2N3O.ClH/c18-15(19)11-21-5-2-6-22(8-7-21)17(23)14-9-12-3-1-4-13(10-14)16(12)20;/h12-16H,1-11,20H2;1H
InChIKeyCODWHKYQBOAPOG-UHFFFAOYSA-N
MW365.90 g/mol
LogP2.36
Rot. Bonds3

About (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride

(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 120993815) has the molecular formula C17H30ClF2N3O and a molecular weight of 365.90 g/mol. Its IUPAC name is (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID120993815
Molecular FormulaC17H30ClF2N3O
Molecular Weight365.90 g/mol
Exact Mass365.20
IUPAC Name(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)N1CCCN(CC(F)F)CC1)C2
InChIInChI=1S/C17H29F2N3O.ClH/c18-15(19)11-21-5-2-6-22(8-7-21)17(23)14-9-12-3-1-4-13(10-14)16(12)20;/h12-16H,1-11,20H2;1H
InChIKeyCODWHKYQBOAPOG-UHFFFAOYSA-N
XLogP2.36
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone;hydrochloride
CID 120983573
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone
CID 120983574
(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 120988116
(9-amino-3-bicyclo[3.3.1]nonanyl)-morpholin-4-ylmethanone;hydrochloride
CID 120983451
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120988357
(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylpiperidin-1-yl)methanone
CID 120986818
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone
CID 120988358
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
CID 119867026
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 120985208
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 120989207
(9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methanone;hydrochloride
CID 120993943
(3-aminocyclopentyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844283

Frequently Asked Questions

What is the IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride (CID 120993815) is (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride is Cl.NC1C2CCCC1CC(C(=O)N1CCCN(CC(F)F)CC1)C2.
What is the InChIKey of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is CODWHKYQBOAPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2N3O.ClH/c18-15(19)11-21-5-2-6-22(8-7-21)17(23)14-9-12-3-1-4-13(10-14)16(12)20;/h12-16H,1-11,20H2;1H.
What are the key properties of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 365.90 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120993815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).