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

C23H25ClFN3O3 — CID 19064934

IUPAC7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride
SMILESCOc1cccc2c1CCC1CNC(CCn3c(=O)[nH]c4cc(F)ccc4c3=O)C21.Cl
InChIInChI=1S/C23H24FN3O3.ClH/c1-30-20-4-2-3-16-15(20)7-5-13-12-25-18(21(13)16)9-10-27-22(28)17-8-6-14(24)11-19(17)26-23(27)29;/h2-4,6,8,11,13,18,21,25H,5,7,9-10,12H2,1H3,(H,26,29);1H
InChIKeyBONXHFQHKQONIR-UHFFFAOYSA-N
MW445.92 g/mol
LogP2.97
Rot. Bonds4

About 7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride

7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride (PubChem CID 19064934) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride
PubChem CID19064934
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride
SMILESCOc1cccc2c1CCC1CNC(CCn3c(=O)[nH]c4cc(F)ccc4c3=O)C21.Cl
InChIInChI=1S/C23H24FN3O3.ClH/c1-30-20-4-2-3-16-15(20)7-5-13-12-25-18(21(13)16)9-10-27-22(28)17-8-6-14(24)11-19(17)26-23(27)29;/h2-4,6,8,11,13,18,21,25H,5,7,9-10,12H2,1H3,(H,26,29);1H
InChIKeyBONXHFQHKQONIR-UHFFFAOYSA-N
XLogP2.97
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride?
The IUPAC name of 7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride (CID 19064934) is 7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride.
What is the SMILES notation for 7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride is COc1cccc2c1CCC1CNC(CCn3c(=O)[nH]c4cc(F)ccc4c3=O)C21.Cl.
What is the InChIKey of 7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride?
The InChIKey is BONXHFQHKQONIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3.ClH/c1-30-20-4-2-3-16-15(20)7-5-13-12-25-18(21(13)16)9-10-27-22(28)17-8-6-14(24)11-19(17)26-23(27)29;/h2-4,6,8,11,13,18,21,25H,5,7,9-10,12H2,1H3,(H,26,29);1H.
What are the key properties of 7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride?
7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride has a molecular weight of 445.92 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 19064934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).