(4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol

C30H28FN5O3 — CID 166557221

About (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol

(4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol (PubChem CID 166557221) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol.

Molecular Properties

• Compound Name: (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol
• PubChem CID: 166557221
• Molecular Formula: C30H28FN5O3
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.22
• IUPAC Name: (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol
• SMILES: COc1cc(CN[C@@H]2C[C@H](O)C23CC3)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12
• InChI: InChI=1S/C30H28FN5O3/c1-36-16-33-35-28(36)22-13-20(31)6-7-21(22)18-4-3-5-19(12-18)29-34-23-10-17(11-24(38-2)27(23)39-29)15-32-25-14-26(37)30(25)8-9-30/h3-7,10-13,16,25-26,32,37H,8-9,14-15H2,1-2H3/t25-,26+/m1/s1
• InChIKey: KCELRHQOVOCWCC-FTJBHMTQSA-N
• XLogP: 5.11
• TPSA: 98.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol?

The IUPAC name of (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol (CID 166557221) is (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol.

What is the SMILES notation for (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol?

The canonical SMILES for (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol is COc1cc(CN[C@@H]2C[C@H](O)C23CC3)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12.

What is the InChIKey of (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol?

The InChIKey is KCELRHQOVOCWCC-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-36-16-33-35-28(36)22-13-20(31)6-7-21(22)18-4-3-5-19(12-18)29-34-23-10-17(11-24(38-2)27(23)39-29)15-32-25-14-26(37)30(25)8-9-30/h3-7,10-13,16,25-26,32,37H,8-9,14-15H2,1-2H3/t25-,26+/m1/s1.

What are the key properties of (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol?

(4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol has a molecular weight of 525.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol is sourced from PubChem (CID 166557221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).