[4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone

C30H38F2N2O3 — CID 123280421

About [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone

[4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone (PubChem CID 123280421) has the molecular formula C30H38F2N2O3 and a molecular weight of 512.64 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone.

Molecular Properties

• Compound Name: [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone
• PubChem CID: 123280421
• Molecular Formula: C30H38F2N2O3
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.29
• IUPAC Name: [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone
• SMILES: C#CC1=CC(C(=CC)C2CN(CC(F)F)CC3(CCN(C(=O)c4ccc(C(C)(C)O)c(C)c4)CC3)O2)C1
• InChI: InChI=1S/C30H38F2N2O3/c1-6-21-15-23(16-21)24(7-2)26-17-33(18-27(31)32)19-30(37-26)10-12-34(13-11-30)28(35)22-8-9-25(20(3)14-22)29(4,5)36/h1,7-9,14-15,23,26-27,36H,10-13,16-19H2,2-5H3
• InChIKey: XNYUXNVQUUMQPB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone?

The IUPAC name of [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone (CID 123280421) is [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone.

What is the SMILES notation for [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone?

The canonical SMILES for [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone is C#CC1=CC(C(=CC)C2CN(CC(F)F)CC3(CCN(C(=O)c4ccc(C(C)(C)O)c(C)c4)CC3)O2)C1.

What is the InChIKey of [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone?

The InChIKey is XNYUXNVQUUMQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N2O3/c1-6-21-15-23(16-21)24(7-2)26-17-33(18-27(31)32)19-30(37-26)10-12-34(13-11-30)28(35)22-8-9-25(20(3)14-22)29(4,5)36/h1,7-9,14-15,23,26-27,36H,10-13,16-19H2,2-5H3.

What are the key properties of [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone?

[4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone has a molecular weight of 512.64 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone is sourced from PubChem (CID 123280421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).