4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione

C23H16FN3O3 — CID 158732124

IUPAC4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione
SMILESO=C1CC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1noc2ccccc12
InChIInChI=1S/C23H16FN3O3/c24-13-7-12-10-25-5-6-27-11-16(15(8-13)23(12)27)20-17(28)9-18(29)21(20)22-14-3-1-2-4-19(14)30-26-22/h1-4,7-8,11,25H,5-6,9-10H2
InChIKeyFYGUENLOYCMIIJ-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.48
Rot. Bonds2

About 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione

4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione (PubChem CID 158732124) has the molecular formula C23H16FN3O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione
PubChem CID158732124
Molecular FormulaC23H16FN3O3
Molecular Weight401.40 g/mol
Exact Mass401.12
IUPAC Name4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione
SMILESO=C1CC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1noc2ccccc12
InChIInChI=1S/C23H16FN3O3/c24-13-7-12-10-25-5-6-27-11-16(15(8-13)23(12)27)20-17(28)9-18(29)21(20)22-14-3-1-2-4-19(14)30-26-22/h1-4,7-8,11,25H,5-6,9-10H2
InChIKeyFYGUENLOYCMIIJ-UHFFFAOYSA-N
XLogP3.48
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione with MolForge

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Related Compounds

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
3-(1,2-benzoxazol-3-yl)-4-[1-[2-(2H-imidazol-2-yl)ethyl]indol-3-yl]pyrrole-2,5-dione
CID 137645628
N-(2-(1H-indol-3-yl)ethyl)-2-(5-(4-fluorophenyl)isoxazol-3-yl)acetamide
CID 16878904
1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione
CID 22011262
5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
CID 22738031
5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,3-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22738037
2-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
CID 22738049
2-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
CID 22738085
6-Fluoro-3-[1-(2-indol-1-ylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 46834754
N-(1,2-benzoxazol-3-ylmethyl)-N-[(5-fluoro-1H-indol-3-yl)methyl]ethanamine
CID 139699853
Tert-butyl 3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
CID 142456339
3-(1,2-Benzoxazol-3-yl)-4-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 142456363

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione (CID 158732124) is 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione is O=C1CC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1noc2ccccc12.
What is the InChIKey of 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione?
The InChIKey is FYGUENLOYCMIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3/c24-13-7-12-10-25-5-6-27-11-16(15(8-13)23(12)27)20-17(28)9-18(29)21(20)22-14-3-1-2-4-19(14)30-26-22/h1-4,7-8,11,25H,5-6,9-10H2.
What are the key properties of 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione?
4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione has a molecular weight of 401.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzoxazol-3-yl)-5-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 158732124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).