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

C19H29Cl2N3O — CID 119860775

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C19H27N3O.2ClH/c20-18-15-8-7-14(13-15)17(18)19(23)22-10-4-9-21(11-12-22)16-5-2-1-3-6-16;;/h1-3,5-6,14-15,17-18H,4,7-13,20H2;2*1H
InChIKeyIWVBKHIGAIFQNK-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.94
Rot. Bonds2

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

(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride (PubChem CID 119860775) has the molecular formula C19H29Cl2N3O and a molecular weight of 386.37 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
PubChem CID119860775
Molecular FormulaC19H29Cl2N3O
Molecular Weight386.37 g/mol
Exact Mass385.17
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C19H27N3O.2ClH/c20-18-15-8-7-14(13-15)17(18)19(23)22-10-4-9-21(11-12-22)16-5-2-1-3-6-16;;/h1-3,5-6,14-15,17-18H,4,7-13,20H2;2*1H
InChIKeyIWVBKHIGAIFQNK-UHFFFAOYSA-N
XLogP2.94
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone;dihydrochloride
CID 119826840
(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
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119399343
(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119860777
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 119827954
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119710348
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879831
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119738835
(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-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 119899765
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride (CID 119860775) is (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride is Cl.Cl.NC1C2CCC(C2)C1C(=O)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The InChIKey is IWVBKHIGAIFQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O.2ClH/c20-18-15-8-7-14(13-15)17(18)19(23)22-10-4-9-21(11-12-22)16-5-2-1-3-6-16;;/h1-3,5-6,14-15,17-18H,4,7-13,20H2;2*1H.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride has a molecular weight of 386.37 g/mol, XLogP of 2.94, 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-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119860775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).