methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C23H20N2O5 — CID 100769319

IUPACmethyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CCC3)c2ccccc2O1
InChIInChI=1S/C23H20N2O5/c1-29-23(28)19-13-25(17-9-2-3-10-18(17)30-19)22(27)16-12-24-11-5-7-14-6-4-8-15(20(14)24)21(16)26/h2-4,6,8-10,12,19H,5,7,11,13H2,1H3/t19-/m1/s1
InChIKeyFYTNJHTYHZXTLW-LJQANCHMSA-N
MW404.42 g/mol
LogP2.53
Rot. Bonds2

About methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100769319) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100769319
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Namemethyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CCC3)c2ccccc2O1
InChIInChI=1S/C23H20N2O5/c1-29-23(28)19-13-25(17-9-2-3-10-18(17)30-19)22(27)16-12-24-11-5-7-14-6-4-8-15(20(14)24)21(16)26/h2-4,6,8-10,12,19H,5,7,11,13H2,1H3/t19-/m1/s1
InChIKeyFYTNJHTYHZXTLW-LJQANCHMSA-N
XLogP2.53
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

(2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100769334
N-tert-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132388
3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
CID 30132708
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94177714
8-chloro-3-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-methylquinolin-4-one
CID 43831927
N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132380
4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132427
methyl (2R)-4-(3-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 27316848
N-[(2R)-butan-2-yl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132384
10-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
CID 100769427
methyl (2R)-4-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94015147

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100769319) is methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CCC3)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is FYTNJHTYHZXTLW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-29-23(28)19-13-25(17-9-2-3-10-18(17)30-19)22(27)16-12-24-11-5-7-14-6-4-8-15(20(14)24)21(16)26/h2-4,6,8-10,12,19H,5,7,11,13H2,1H3/t19-/m1/s1.
What are the key properties of methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100769319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).