2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one

C14H15F2N3O2 — CID 167211121

IUPAC2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(N)ccc31)CC(N)C(F)(F)CO2
InChIInChI=1S/C14H15F2N3O2/c1-19-10-3-2-7(17)4-8(10)9-5-11(18)14(15,16)6-21-12(9)13(19)20/h2-4,11H,5-6,17-18H2,1H3
InChIKeySURYZEIFMRFFFN-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.02
Rot. Bonds

About 2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one

2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one (PubChem CID 167211121) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one
PubChem CID167211121
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(N)ccc31)CC(N)C(F)(F)CO2
InChIInChI=1S/C14H15F2N3O2/c1-19-10-3-2-7(17)4-8(10)9-5-11(18)14(15,16)6-21-12(9)13(19)20/h2-4,11H,5-6,17-18H2,1H3
InChIKeySURYZEIFMRFFFN-UHFFFAOYSA-N
XLogP1.02
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one?
The IUPAC name of 2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one (CID 167211121) is 2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one.
What is the SMILES notation for 2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one?
The canonical SMILES for 2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one is Cn1c(=O)c2c(c3cc(N)ccc31)CC(N)C(F)(F)CO2.
What is the InChIKey of 2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one?
The InChIKey is SURYZEIFMRFFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-19-10-3-2-7(17)4-8(10)9-5-11(18)14(15,16)6-21-12(9)13(19)20/h2-4,11H,5-6,17-18H2,1H3.
What are the key properties of 2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one?
2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one has a molecular weight of 295.29 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-diamino-3,3-difluoro-7-methyl-2,4-dihydro-1H-oxepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 167211121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).