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

C22H15FN4O3 — CID 142456419

IUPAC3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1noc2ccccc12
InChIInChI=1S/C22H15FN4O3/c23-12-7-11-9-24-5-6-27-10-15(14(8-12)20(11)27)17-18(22(29)25-21(17)28)19-13-3-1-2-4-16(13)30-26-19/h1-4,7-8,10,24H,5-6,9H2,(H,25,28,29)
InChIKeyOQRMVOCZPUWQGP-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.59
Rot. Bonds2

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

3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione (PubChem CID 142456419) has the molecular formula C22H15FN4O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione
PubChem CID142456419
Molecular FormulaC22H15FN4O3
Molecular Weight402.39 g/mol
Exact Mass402.11
IUPAC Name3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1noc2ccccc12
InChIInChI=1S/C22H15FN4O3/c23-12-7-11-9-24-5-6-27-10-15(14(8-12)20(11)27)17-18(22(29)25-21(17)28)19-13-3-1-2-4-16(13)30-26-19/h1-4,7-8,10,24H,5-6,9H2,(H,25,28,29)
InChIKeyOQRMVOCZPUWQGP-UHFFFAOYSA-N
XLogP2.59
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione (CID 142456419) is 3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1noc2ccccc12.
What is the InChIKey of 3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione?
The InChIKey is OQRMVOCZPUWQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O3/c23-12-7-11-9-24-5-6-27-10-15(14(8-12)20(11)27)17-18(22(29)25-21(17)28)19-13-3-1-2-4-16(13)30-26-19/h1-4,7-8,10,24H,5-6,9H2,(H,25,28,29).
What are the key properties of 3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione?
3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione has a molecular weight of 402.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 142456419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).