3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one

C16H17N3O2 — CID 70411637

IUPAC3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCCC1Cc2cc(C3=NNC(=O)[C@H]4CC34)ccc2NC1=O
InChIInChI=1S/C16H17N3O2/c1-2-8-5-10-6-9(3-4-13(10)17-15(8)20)14-11-7-12(11)16(21)19-18-14/h3-4,6,8,11-12H,2,5,7H2,1H3,(H,17,20)(H,19,21)/t8?,11?,12-/m0/s1
InChIKeyLEHVKOUGZSURSW-PVTSGAJSSA-N
MW283.33 g/mol
LogP1.68
Rot. Bonds2

About 3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one

3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 70411637) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID70411637
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCCC1Cc2cc(C3=NNC(=O)[C@H]4CC34)ccc2NC1=O
InChIInChI=1S/C16H17N3O2/c1-2-8-5-10-6-9(3-4-13(10)17-15(8)20)14-11-7-12(11)16(21)19-18-14/h3-4,6,8,11-12H,2,5,7H2,1H3,(H,17,20)(H,19,21)/t8?,11?,12-/m0/s1
InChIKeyLEHVKOUGZSURSW-PVTSGAJSSA-N
XLogP1.68
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one (CID 70411637) is 3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one is CCC1Cc2cc(C3=NNC(=O)[C@H]4CC34)ccc2NC1=O.
What is the InChIKey of 3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LEHVKOUGZSURSW-PVTSGAJSSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-8-5-10-6-9(3-4-13(10)17-15(8)20)14-11-7-12(11)16(21)19-18-14/h3-4,6,8,11-12H,2,5,7H2,1H3,(H,17,20)(H,19,21)/t8?,11?,12-/m0/s1.
What are the key properties of 3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one?
3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 283.33 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 70411637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).