(1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine

C30H30FN5O2 — CID 166557478

About (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine

(1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine (PubChem CID 166557478) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine
• PubChem CID: 166557478
• Molecular Formula: C30H30FN5O2
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.24
• IUPAC Name: (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine
• SMILES: COc1cc(CN[C@@H](C)C2CCC2)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12
• InChI: InChI=1S/C30H30FN5O2/c1-18(20-6-4-7-20)32-16-19-12-26-28(27(13-19)37-3)38-30(34-26)22-9-5-8-21(14-22)24-11-10-23(31)15-25(24)29-35-33-17-36(29)2/h5,8-15,17-18,20,32H,4,6-7,16H2,1-3H3/t18-/m0/s1
• InChIKey: DBLBESQVBCXJKM-SFHVURJKSA-N
• XLogP: 6.38
• TPSA: 78.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine?

The IUPAC name of (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine (CID 166557478) is (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine.

What is the SMILES notation for (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine?

The canonical SMILES for (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine is COc1cc(CN[C@@H](C)C2CCC2)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12.

What is the InChIKey of (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine?

The InChIKey is DBLBESQVBCXJKM-SFHVURJKSA-N. The full InChI is InChI=1S/C30H30FN5O2/c1-18(20-6-4-7-20)32-16-19-12-26-28(27(13-19)37-3)38-30(34-26)22-9-5-8-21(14-22)24-11-10-23(31)15-25(24)29-35-33-17-36(29)2/h5,8-15,17-18,20,32H,4,6-7,16H2,1-3H3/t18-/m0/s1.

What are the key properties of (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine?

(1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine has a molecular weight of 511.60 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 166557478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).