(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

C30H27N3O4 — CID 100769334

IUPAC(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
SMILESO=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CCC3)c2ccccc2O1
InChIInChI=1S/C30H27N3O4/c34-28-22-12-6-10-21-11-7-17-32(27(21)22)18-23(28)30(36)33-19-26(37-25-14-5-4-13-24(25)33)29(35)31-16-15-20-8-2-1-3-9-20/h1-6,8-10,12-14,18,26H,7,11,15-17,19H2,(H,31,35)/t26-/m1/s1
InChIKeyOEKSFNGUWWZGNE-AREMUKBSSA-N
MW493.56 g/mol
LogP3.71
Rot. Bonds5

About (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

(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 (PubChem CID 100769334) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100769334
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name(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
SMILESO=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CCC3)c2ccccc2O1
InChIInChI=1S/C30H27N3O4/c34-28-22-12-6-10-21-11-7-17-32(27(21)22)18-23(28)30(36)33-19-26(37-25-14-5-4-13-24(25)33)29(35)31-16-15-20-8-2-1-3-9-20/h1-6,8-10,12-14,18,26H,7,11,15-17,19H2,(H,31,35)/t26-/m1/s1
InChIKeyOEKSFNGUWWZGNE-AREMUKBSSA-N
XLogP3.71
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239476
4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239372
(2R)-4-[(3S)-1-benzylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063336
(2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789213
N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132380
4-[4-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260872
4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159382
(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100786086
(2S)-4-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100779821
(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789286
4-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133158870

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CCC3)c2ccccc2O1.
What is the InChIKey of (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?
The InChIKey is OEKSFNGUWWZGNE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H27N3O4/c34-28-22-12-6-10-21-11-7-17-32(27(21)22)18-23(28)30(36)33-19-26(37-25-14-5-4-13-24(25)33)29(35)31-16-15-20-8-2-1-3-9-20/h1-6,8-10,12-14,18,26H,7,11,15-17,19H2,(H,31,35)/t26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.56 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100769334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).