2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one

C18H19N3O3 — CID 56720066

IUPAC2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one
SMILESCN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C18H19N3O3/c1-20-10-12-7-6-11(8-17(20)23)21(12)18(24)15-9-16(22)13-4-2-3-5-14(13)19-15/h2-5,9,11-12H,6-8,10H2,1H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyDEFDCCTVRPQJCI-NEPJUHHUSA-N
MW325.37 g/mol
LogP1.36
Rot. Bonds1

About 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one

2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one (PubChem CID 56720066) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one
PubChem CID56720066
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one
SMILESCN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C18H19N3O3/c1-20-10-12-7-6-11(8-17(20)23)21(12)18(24)15-9-16(22)13-4-2-3-5-14(13)19-15/h2-5,9,11-12H,6-8,10H2,1H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyDEFDCCTVRPQJCI-NEPJUHHUSA-N
XLogP1.36
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one?
The IUPAC name of 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one (CID 56720066) is 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one?
The canonical SMILES for 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one is CN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)c1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one?
The InChIKey is DEFDCCTVRPQJCI-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-20-10-12-7-6-11(8-17(20)23)21(12)18(24)15-9-16(22)13-4-2-3-5-14(13)19-15/h2-5,9,11-12H,6-8,10H2,1H3,(H,19,22)/t11-,12+/m1/s1.
What are the key properties of 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one?
2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one has a molecular weight of 325.37 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 56720066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).