N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

C29H21N3O4 — CID 41209159

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C29H21N3O4/c33-26(30-20-11-7-17(8-12-20)27-31-22-3-1-2-4-23(22)36-27)16-9-13-21(14-10-16)32-28(34)24-18-5-6-19(15-18)25(24)29(32)35/h1-14,18-19,24-25H,15H2,(H,30,33)/t18-,19+,24-,25-/m0/s1
InChIKeyGBAMHVNDWHYNBF-JHFSOIRNSA-N
MW475.50 g/mol
LogP5.06
Rot. Bonds4

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 41209159) has the molecular formula C29H21N3O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID41209159
Molecular FormulaC29H21N3O4
Molecular Weight475.50 g/mol
Exact Mass475.15
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C29H21N3O4/c33-26(30-20-11-7-17(8-12-20)27-31-22-3-1-2-4-23(22)36-27)16-9-13-21(14-10-16)32-28(34)24-18-5-6-19(15-18)25(24)29(32)35/h1-14,18-19,24-25H,15H2,(H,30,33)/t18-,19+,24-,25-/m0/s1
InChIKeyGBAMHVNDWHYNBF-JHFSOIRNSA-N
XLogP5.06
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
CID 6737843
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3995493
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 98234441
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 98258745
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[3-[4-[[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]phenoxy]phenoxy]phenyl]benzamide
CID 99651937
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16580992
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41489399
4-(acetamidomethyl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]benzamide
CID 46691878
N-(3,4-dimethylphenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23306501
N-[4-(1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 778969

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 41209159) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is GBAMHVNDWHYNBF-JHFSOIRNSA-N. The full InChI is InChI=1S/C29H21N3O4/c33-26(30-20-11-7-17(8-12-20)27-31-22-3-1-2-4-23(22)36-27)16-9-13-21(14-10-16)32-28(34)24-18-5-6-19(15-18)25(24)29(32)35/h1-14,18-19,24-25H,15H2,(H,30,33)/t18-,19+,24-,25-/m0/s1.
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 475.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 41209159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).