7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one

C13H17F2N3O2 — CID 107478221

IUPAC7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one
SMILESNc1cc2c(cc1N(CCO)CC(F)F)CCC(=O)N2
InChIInChI=1S/C13H17F2N3O2/c14-12(15)7-18(3-4-19)11-5-8-1-2-13(20)17-10(8)6-9(11)16/h5-6,12,19H,1-4,7,16H2,(H,17,20)
InChIKeyYBSLPBQISJEWIH-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.22
Rot. Bonds5

About 7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one

7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 107478221) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID107478221
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one
SMILESNc1cc2c(cc1N(CCO)CC(F)F)CCC(=O)N2
InChIInChI=1S/C13H17F2N3O2/c14-12(15)7-18(3-4-19)11-5-8-1-2-13(20)17-10(8)6-9(11)16/h5-6,12,19H,1-4,7,16H2,(H,17,20)
InChIKeyYBSLPBQISJEWIH-UHFFFAOYSA-N
XLogP1.22
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one (CID 107478221) is 7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one is Nc1cc2c(cc1N(CCO)CC(F)F)CCC(=O)N2.
What is the InChIKey of 7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is YBSLPBQISJEWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c14-12(15)7-18(3-4-19)11-5-8-1-2-13(20)17-10(8)6-9(11)16/h5-6,12,19H,1-4,7,16H2,(H,17,20).
What are the key properties of 7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one?
7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 285.29 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 107478221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).