6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione

C23H24FN3O3 — CID 19064778

IUPAC6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CCC1CNC(CCn3c(=O)[nH]c4ccc(F)cc4c3=O)C21
InChIInChI=1S/C23H24FN3O3/c1-30-20-4-2-3-16-15(20)7-5-13-12-25-19(21(13)16)9-10-27-22(28)17-11-14(24)6-8-18(17)26-23(27)29/h2-4,6,8,11,13,19,21,25H,5,7,9-10,12H2,1H3,(H,26,29)
InChIKeyBANWOEPPLNVWSO-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.55
Rot. Bonds4

About 6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione

6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione (PubChem CID 19064778) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione
PubChem CID19064778
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CCC1CNC(CCn3c(=O)[nH]c4ccc(F)cc4c3=O)C21
InChIInChI=1S/C23H24FN3O3/c1-30-20-4-2-3-16-15(20)7-5-13-12-25-19(21(13)16)9-10-27-22(28)17-11-14(24)6-8-18(17)26-23(27)29/h2-4,6,8,11,13,19,21,25H,5,7,9-10,12H2,1H3,(H,26,29)
InChIKeyBANWOEPPLNVWSO-UHFFFAOYSA-N
XLogP2.55
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione (CID 19064778) is 6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione is COc1cccc2c1CCC1CNC(CCn3c(=O)[nH]c4ccc(F)cc4c3=O)C21.
What is the InChIKey of 6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is BANWOEPPLNVWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-30-20-4-2-3-16-15(20)7-5-13-12-25-19(21(13)16)9-10-27-22(28)17-11-14(24)6-8-18(17)26-23(27)29/h2-4,6,8,11,13,19,21,25H,5,7,9-10,12H2,1H3,(H,26,29).
What are the key properties of 6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione?
6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 409.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 19064778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).