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

C13H17F2N3O2 — CID 107478137

IUPAC6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one
SMILESNc1cc2c(cc1N(CCO)CC(F)F)NC(=O)CC2
InChIInChI=1S/C13H17F2N3O2/c14-12(15)7-18(3-4-19)11-6-10-8(5-9(11)16)1-2-13(20)17-10/h5-6,12,19H,1-4,7,16H2,(H,17,20)
InChIKeyLRCASLLKBGFHHB-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.22
Rot. Bonds5

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

6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 107478137) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID107478137
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one
SMILESNc1cc2c(cc1N(CCO)CC(F)F)NC(=O)CC2
InChIInChI=1S/C13H17F2N3O2/c14-12(15)7-18(3-4-19)11-6-10-8(5-9(11)16)1-2-13(20)17-10/h5-6,12,19H,1-4,7,16H2,(H,17,20)
InChIKeyLRCASLLKBGFHHB-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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one (CID 107478137) is 6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one is Nc1cc2c(cc1N(CCO)CC(F)F)NC(=O)CC2.
What is the InChIKey of 6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LRCASLLKBGFHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c14-12(15)7-18(3-4-19)11-6-10-8(5-9(11)16)1-2-13(20)17-10/h5-6,12,19H,1-4,7,16H2,(H,17,20).
What are the key properties of 6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one?
6-amino-7-[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 6-amino-7-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 107478137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).