1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride

C20H30ClN3O2 — CID 119418886

IUPAC1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-15(2)12-19(24)23-14-17-7-4-3-6-16(17)13-18(23)20(25)22-10-5-8-21-9-11-22;/h3-4,6-7,15,18,21H,5,8-14H2,1-2H3;1H
InChIKeyWZGSTSHNZJPCCF-UHFFFAOYSA-N
MW379.93 g/mol
LogP2.23
Rot. Bonds3

About 1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride

1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride (PubChem CID 119418886) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride
PubChem CID119418886
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-15(2)12-19(24)23-14-17-7-4-3-6-16(17)13-18(23)20(25)22-10-5-8-21-9-11-22;/h3-4,6-7,15,18,21H,5,8-14H2,1-2H3;1H
InChIKeyWZGSTSHNZJPCCF-UHFFFAOYSA-N
XLogP2.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95150881
1-[3-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 111101958
3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride
CID 119494032
3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95142055
1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 75420582
(3aS,6aR)-2-[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683241
[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 119929953
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119416321
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312
2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61405141
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one
CID 110921206

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride?
The IUPAC name of 1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride (CID 119418886) is 1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride is CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride?
The InChIKey is WZGSTSHNZJPCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.ClH/c1-15(2)12-19(24)23-14-17-7-4-3-6-16(17)13-18(23)20(25)22-10-5-8-21-9-11-22;/h3-4,6-7,15,18,21H,5,8-14H2,1-2H3;1H.
What are the key properties of 1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride?
1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 119418886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).