7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

C17H19F4N3O2 — CID 78870079

IUPAC7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(C(=O)N2CCCN(CC(F)(F)F)CC2)c2ccc(F)cc2N1
InChIInChI=1S/C17H19F4N3O2/c18-11-2-3-12-13(9-15(25)22-14(12)8-11)16(26)24-5-1-4-23(6-7-24)10-17(19,20)21/h2-3,8,13H,1,4-7,9-10H2,(H,22,25)
InChIKeyASJMKCLWAZVLAU-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.35
Rot. Bonds2

About 7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 78870079) has the molecular formula C17H19F4N3O2 and a molecular weight of 373.35 g/mol. Its IUPAC name is 7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID78870079
Molecular FormulaC17H19F4N3O2
Molecular Weight373.35 g/mol
Exact Mass373.14
IUPAC Name7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(C(=O)N2CCCN(CC(F)(F)F)CC2)c2ccc(F)cc2N1
InChIInChI=1S/C17H19F4N3O2/c18-11-2-3-12-13(9-15(25)22-14(12)8-11)16(26)24-5-1-4-23(6-7-24)10-17(19,20)21/h2-3,8,13H,1,4-7,9-10H2,(H,22,25)
InChIKeyASJMKCLWAZVLAU-UHFFFAOYSA-N
XLogP2.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (CID 78870079) is 7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CC(C(=O)N2CCCN(CC(F)(F)F)CC2)c2ccc(F)cc2N1.
What is the InChIKey of 7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ASJMKCLWAZVLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N3O2/c18-11-2-3-12-13(9-15(25)22-14(12)8-11)16(26)24-5-1-4-23(6-7-24)10-17(19,20)21/h2-3,8,13H,1,4-7,9-10H2,(H,22,25).
What are the key properties of 7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 373.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 78870079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).