2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone

C27H33F2N3O — CID 134545699

IUPAC2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone
SMILESC=C/N=N/C(=C\C(=C)C1CC[C@](C)(C(=O)N2CC3(CCC3)C2)C1(C)C)c1c(F)cccc1F
InChIInChI=1S/C27H33F2N3O/c1-6-30-31-22(23-20(28)9-7-10-21(23)29)15-18(2)19-11-14-26(5,25(19,3)4)24(33)32-16-27(17-32)12-8-13-27/h6-7,9-10,15,19H,1-2,8,11-14,16-17H2,3-5H3/b22-15-,31-30+/t19?,26-/m1/s1
InChIKeyOQWFZHFQLZPTCX-AWGQOOFQSA-N
MW453.58 g/mol
LogP6.91
Rot. Bonds6

About 2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone

2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone (PubChem CID 134545699) has the molecular formula C27H33F2N3O and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone.

Molecular Properties

Compound Name2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone
PubChem CID134545699
Molecular FormulaC27H33F2N3O
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone
SMILESC=C/N=N/C(=C\C(=C)C1CC[C@](C)(C(=O)N2CC3(CCC3)C2)C1(C)C)c1c(F)cccc1F
InChIInChI=1S/C27H33F2N3O/c1-6-30-31-22(23-20(28)9-7-10-21(23)29)15-18(2)19-11-14-26(5,25(19,3)4)24(33)32-16-27(17-32)12-8-13-27/h6-7,9-10,15,19H,1-2,8,11-14,16-17H2,3-5H3/b22-15-,31-30+/t19?,26-/m1/s1
InChIKeyOQWFZHFQLZPTCX-AWGQOOFQSA-N
XLogP6.91
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone?
The IUPAC name of 2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone (CID 134545699) is 2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone.
What is the SMILES notation for 2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone?
The canonical SMILES for 2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone is C=C/N=N/C(=C\C(=C)C1CC[C@](C)(C(=O)N2CC3(CCC3)C2)C1(C)C)c1c(F)cccc1F.
What is the InChIKey of 2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone?
The InChIKey is OQWFZHFQLZPTCX-AWGQOOFQSA-N. The full InChI is InChI=1S/C27H33F2N3O/c1-6-30-31-22(23-20(28)9-7-10-21(23)29)15-18(2)19-11-14-26(5,25(19,3)4)24(33)32-16-27(17-32)12-8-13-27/h6-7,9-10,15,19H,1-2,8,11-14,16-17H2,3-5H3/b22-15-,31-30+/t19?,26-/m1/s1.
What are the key properties of 2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone?
2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone has a molecular weight of 453.58 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaspiro[3.3]heptan-2-yl-[(1S)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methanone is sourced from PubChem (CID 134545699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).