(2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one

C32H28N6O4 — CID 98395531

IUPAC(2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C(CCCN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C32H28N6O4/c39-28(14-8-17-37-30-26(13-7-16-33-30)42-29(32(37)41)22-11-5-2-6-12-22)36-18-15-23-25(20-36)34-27-19-24(35-38(27)31(23)40)21-9-3-1-4-10-21/h1-7,9-13,16,19,29,35H,8,14-15,17-18,20H2/t29-/m1/s1
InChIKeyVSOHAGUZLPMFBI-GDLZYMKVSA-N
MW560.61 g/mol
LogP3.92
Rot. Bonds6

About (2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one

(2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 98395531) has the molecular formula C32H28N6O4 and a molecular weight of 560.61 g/mol. Its IUPAC name is (2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
PubChem CID98395531
Molecular FormulaC32H28N6O4
Molecular Weight560.61 g/mol
Exact Mass560.22
IUPAC Name(2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C(CCCN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C32H28N6O4/c39-28(14-8-17-37-30-26(13-7-16-33-30)42-29(32(37)41)22-11-5-2-6-12-22)36-18-15-23-25(20-36)34-27-19-24(35-38(27)31(23)40)21-9-3-1-4-10-21/h1-7,9-13,16,19,29,35H,8,14-15,17-18,20H2/t29-/m1/s1
InChIKeyVSOHAGUZLPMFBI-GDLZYMKVSA-N
XLogP3.92
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Related Compounds

12-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052515
5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183873
5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052466
12-(1-methylindazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183865
5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052476
11-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184037
N,N-dimethyl-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-sulfonamide
CID 53183897
12-(2,6-dimethoxypyridine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183858
12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052525
5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
CID 155823406
5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184078
2-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 126458716

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of (2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one (CID 98395531) is (2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for (2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for (2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one is O=C(CCCN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of (2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is VSOHAGUZLPMFBI-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H28N6O4/c39-28(14-8-17-37-30-26(13-7-16-33-30)42-29(32(37)41)22-11-5-2-6-12-22)36-18-15-23-25(20-36)34-27-19-24(35-38(27)31(23)40)21-9-3-1-4-10-21/h1-7,9-13,16,19,29,35H,8,14-15,17-18,20H2/t29-/m1/s1.
What are the key properties of (2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
(2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 560.61 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-oxo-4-(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)butyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 98395531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).