N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide

C23H25FN2O2S — CID 166199988

About N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide

N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide (PubChem CID 166199988) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide
• PubChem CID: 166199988
• Molecular Formula: C23H25FN2O2S
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.16
• IUPAC Name: N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide
• SMILES: CC1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1ccccc1F)OCCO3
• InChI: InChI=1S/C23H25FN2O2S/c1-15-16-12-20-21(28-11-10-27-20)13-17(16)23(8-4-5-9-23)14-26(15)22(29)25-19-7-3-2-6-18(19)24/h2-3,6-7,12-13,15H,4-5,8-11,14H2,1H3,(H,25,29)
• InChIKey: XDLWIKMVDFYBDD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide?

The IUPAC name of N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide (CID 166199988) is N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide.

What is the SMILES notation for N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide?

The canonical SMILES for N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide is CC1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1ccccc1F)OCCO3.

What is the InChIKey of N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide?

The InChIKey is XDLWIKMVDFYBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-15-16-12-20-21(28-11-10-27-20)13-17(16)23(8-4-5-9-23)14-26(15)22(29)25-19-7-3-2-6-18(19)24/h2-3,6-7,12-13,15H,4-5,8-11,14H2,1H3,(H,25,29).

What are the key properties of N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide?

N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide has a molecular weight of 412.53 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide is sourced from PubChem (CID 166199988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).