(2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one

C16H19N3O — CID 135768119

IUPAC(2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one
SMILESCCn1c(=O)c2c(c3ccccc31)N[C@@H](C)CN=C2C
InChIInChI=1S/C16H19N3O/c1-4-19-13-8-6-5-7-12(13)15-14(16(19)20)11(3)17-9-10(2)18-15/h5-8,10,18H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyWZQWSAQBLIIERO-JTQLQIEISA-N
MW269.35 g/mol
LogP2.64
Rot. Bonds1

About (2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one

(2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one (PubChem CID 135768119) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one.

Molecular Properties

Compound Name(2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one
PubChem CID135768119
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one
SMILESCCn1c(=O)c2c(c3ccccc31)N[C@@H](C)CN=C2C
InChIInChI=1S/C16H19N3O/c1-4-19-13-8-6-5-7-12(13)15-14(16(19)20)11(3)17-9-10(2)18-15/h5-8,10,18H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyWZQWSAQBLIIERO-JTQLQIEISA-N
XLogP2.64
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one?
The IUPAC name of (2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one (CID 135768119) is (2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one.
What is the SMILES notation for (2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one?
The canonical SMILES for (2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one is CCn1c(=O)c2c(c3ccccc31)N[C@@H](C)CN=C2C.
What is the InChIKey of (2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one?
The InChIKey is WZQWSAQBLIIERO-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N3O/c1-4-19-13-8-6-5-7-12(13)15-14(16(19)20)11(3)17-9-10(2)18-15/h5-8,10,18H,4,9H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one?
(2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one has a molecular weight of 269.35 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-ethyl-2,5-dimethyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-6-one is sourced from PubChem (CID 135768119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).