1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride

C17H24ClFN6O — CID 120804034

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C17H23FN6O.ClH/c1-12-20-21-22-24(12)15(9-13-3-5-14(18)6-4-13)16(25)23-8-7-17(2,10-19)11-23;/h3-6,15H,7-11,19H2,1-2H3;1H
InChIKeyOJEOYVFBRVIXNB-UHFFFAOYSA-N
MW382.87 g/mol
LogP1.52
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride (PubChem CID 120804034) has the molecular formula C17H24ClFN6O and a molecular weight of 382.87 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
PubChem CID120804034
Molecular FormulaC17H24ClFN6O
Molecular Weight382.87 g/mol
Exact Mass382.17
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C17H23FN6O.ClH/c1-12-20-21-22-24(12)15(9-13-3-5-14(18)6-4-13)16(25)23-8-7-17(2,10-19)11-23;/h3-6,15H,7-11,19H2,1-2H3;1H
InChIKeyOJEOYVFBRVIXNB-UHFFFAOYSA-N
XLogP1.52
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride (CID 120804034) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride is Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride?
The InChIKey is OJEOYVFBRVIXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O.ClH/c1-12-20-21-22-24(12)15(9-13-3-5-14(18)6-4-13)16(25)23-8-7-17(2,10-19)11-23;/h3-6,15H,7-11,19H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride has a molecular weight of 382.87 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120804034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).