[3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

C27H35F2IN2O3 — CID 162544379

About [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

[3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (PubChem CID 162544379) has the molecular formula C27H35F2IN2O3 and a molecular weight of 600.49 g/mol. Its IUPAC name is [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
• PubChem CID: 162544379
• Molecular Formula: C27H35F2IN2O3
• Molecular Weight: 600.49 g/mol
• Exact Mass: 600.17
• IUPAC Name: [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
• SMILES: C=IC(F)(F)Cc1ccc2n1CCC(C)C21CCN(C(=O)c2ccc(OC(C)C)c(OC)c2)CC1
• InChI: InChI=1S/C27H35F2IN2O3/c1-18(2)35-22-8-6-20(16-23(22)34-5)25(33)31-14-11-26(12-15-31)19(3)10-13-32-21(7-9-24(26)32)17-27(28,29)30-4/h6-9,16,18-19H,4,10-15,17H2,1-3,5H3
• InChIKey: YTNJXNDDAKJWNV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 43.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.49
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?

The IUPAC name of [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (CID 162544379) is [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.

What is the SMILES notation for [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?

The canonical SMILES for [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is C=IC(F)(F)Cc1ccc2n1CCC(C)C21CCN(C(=O)c2ccc(OC(C)C)c(OC)c2)CC1.

What is the InChIKey of [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?

The InChIKey is YTNJXNDDAKJWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2IN2O3/c1-18(2)35-22-8-6-20(16-23(22)34-5)25(33)31-14-11-26(12-15-31)19(3)10-13-32-21(7-9-24(26)32)17-27(28,29)30-4/h6-9,16,18-19H,4,10-15,17H2,1-3,5H3.

What are the key properties of [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?

[3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone has a molecular weight of 600.49 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethyl]-7-methylspiro[6,7-dihydro-5H-indolizine-8,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 162544379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).