1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one

C19H19N5O3 — CID 118778331

IUPAC1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one
SMILESCn1c(=O)cc(C(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)c2ccccc21
InChIInChI=1S/C19H19N5O3/c1-22-15-5-3-2-4-13(15)14(8-18(22)25)19(26)23-7-6-17-16(10-23)24-12(11-27-17)9-20-21-24/h2-5,8-9,16-17H,6-7,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyLVNQWGHZBBYKRH-DLBZAZTESA-N
MW365.39 g/mol
LogP1.12
Rot. Bonds1

About 1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one

1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one (PubChem CID 118778331) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one
PubChem CID118778331
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one
SMILESCn1c(=O)cc(C(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)c2ccccc21
InChIInChI=1S/C19H19N5O3/c1-22-15-5-3-2-4-13(15)14(8-18(22)25)19(26)23-7-6-17-16(10-23)24-12(11-27-17)9-20-21-24/h2-5,8-9,16-17H,6-7,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyLVNQWGHZBBYKRH-DLBZAZTESA-N
XLogP1.12
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one with MolForge

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Related Compounds

(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762515
(2-methylsulfanylphenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118776033
[2-(2-fluorophenyl)phenyl]-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118779013
(2-methoxyquinolin-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118770764
(5-chloro-2-methylphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118795051
4-methyl-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzenesulfonamide
CID 118786383
[3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118776737
4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile
CID 118771118
2-(1,3-dihydroisoindol-2-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118778562
6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118772817
4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one
CID 96574654
(3-methyl-1-propylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118761835

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one?
The IUPAC name of 1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one (CID 118778331) is 1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one.
What is the SMILES notation for 1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one?
The canonical SMILES for 1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one is Cn1c(=O)cc(C(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)c2ccccc21.
What is the InChIKey of 1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one?
The InChIKey is LVNQWGHZBBYKRH-DLBZAZTESA-N. The full InChI is InChI=1S/C19H19N5O3/c1-22-15-5-3-2-4-13(15)14(8-18(22)25)19(26)23-7-6-17-16(10-23)24-12(11-27-17)9-20-21-24/h2-5,8-9,16-17H,6-7,10-11H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one?
1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one has a molecular weight of 365.39 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one is sourced from PubChem (CID 118778331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).