[(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

C27H22F2N4O4S — CID 170756673

About [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

[(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 170756673) has the molecular formula C27H22F2N4O4S and a molecular weight of 536.56 g/mol. Its IUPAC name is [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
• PubChem CID: 170756673
• Molecular Formula: C27H22F2N4O4S
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.13
• IUPAC Name: [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
• SMILES: O=C(c1cncs1)N1CC(c2nc3cc(Oc4ccccc4)ccc3o2)C2(C1)CN(C(=O)[C@H]1CC1(F)F)C2
• InChI: InChI=1S/C27H22F2N4O4S/c28-27(29)9-18(27)24(34)33-13-26(14-33)12-32(25(35)22-10-30-15-38-22)11-19(26)23-31-20-8-17(6-7-21(20)37-23)36-16-4-2-1-3-5-16/h1-8,10,15,18-19H,9,11-14H2/t18-,19?/m1/s1
• InChIKey: ZZMVQKVTVDXWDF-MRTLOADZSA-N
• XLogP: 4.80
• TPSA: 88.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The IUPAC name of [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 170756673) is [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.

What is the SMILES notation for [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The canonical SMILES for [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is O=C(c1cncs1)N1CC(c2nc3cc(Oc4ccccc4)ccc3o2)C2(C1)CN(C(=O)[C@H]1CC1(F)F)C2.

What is the InChIKey of [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The InChIKey is ZZMVQKVTVDXWDF-MRTLOADZSA-N. The full InChI is InChI=1S/C27H22F2N4O4S/c28-27(29)9-18(27)24(34)33-13-26(14-33)12-32(25(35)22-10-30-15-38-22)11-19(26)23-31-20-8-17(6-7-21(20)37-23)36-16-4-2-1-3-5-16/h1-8,10,15,18-19H,9,11-14H2/t18-,19?/m1/s1.

What are the key properties of [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

[(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 536.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2,2-difluorocyclopropyl]-[5-(5-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 170756673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).