3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride

C20H28ClFN4O — CID 66636947

IUPAC3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride
SMILESCl.NCc1cn(C2CCNC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C20H27FN4O.ClH/c21-17-8-16-19(9-18(17)24-14-4-2-1-3-5-14)25(15-6-7-23-11-15)12-13(10-22)20(16)26;/h8-9,12,14-15,23-24H,1-7,10-11,22H2;1H
InChIKeyKVHZYYNCRKZILP-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.30
Rot. Bonds4

About 3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride

3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride (PubChem CID 66636947) has the molecular formula C20H28ClFN4O and a molecular weight of 394.92 g/mol. Its IUPAC name is 3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride
PubChem CID66636947
Molecular FormulaC20H28ClFN4O
Molecular Weight394.92 g/mol
Exact Mass394.19
IUPAC Name3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride
SMILESCl.NCc1cn(C2CCNC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C20H27FN4O.ClH/c21-17-8-16-19(9-18(17)24-14-4-2-1-3-5-14)25(15-6-7-23-11-15)12-13(10-22)20(16)26;/h8-9,12,14-15,23-24H,1-7,10-11,22H2;1H
InChIKeyKVHZYYNCRKZILP-UHFFFAOYSA-N
XLogP3.30
TPSA72.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride?
The IUPAC name of 3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride (CID 66636947) is 3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride is Cl.NCc1cn(C2CCNC2)c2cc(NC3CCCCC3)c(F)cc2c1=O.
What is the InChIKey of 3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride?
The InChIKey is KVHZYYNCRKZILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O.ClH/c21-17-8-16-19(9-18(17)24-14-4-2-1-3-5-14)25(15-6-7-23-11-15)12-13(10-22)20(16)26;/h8-9,12,14-15,23-24H,1-7,10-11,22H2;1H.
What are the key properties of 3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride?
3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride has a molecular weight of 394.92 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-7-(cyclohexylamino)-6-fluoro-1-pyrrolidin-3-ylquinolin-4-one;hydrochloride is sourced from PubChem (CID 66636947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).