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

C30H30FN5O3 — CID 176752796

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

N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-2-methoxycyclopentan-1-amine (PubChem CID 176752796) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-2-methoxycyclopentan-1-amine.

Molecular Properties

• Compound Name: N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-2-methoxycyclopentan-1-amine
• PubChem CID: 176752796
• Molecular Formula: C30H30FN5O3
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.23
• IUPAC Name: N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-2-methoxycyclopentan-1-amine
• SMILES: COc1cc(CNC2CCCC2OC)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12
• InChI: InChI=1S/C30H30FN5O3/c1-36-17-33-35-29(36)23-15-21(31)10-11-22(23)19-6-4-7-20(14-19)30-34-25-12-18(13-27(38-3)28(25)39-30)16-32-24-8-5-9-26(24)37-2/h4,6-7,10-15,17,24,26,32H,5,8-9,16H2,1-3H3
• InChIKey: PTKLPAWSDLZDOD-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 87.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-2-methoxycyclopentan-1-amine (CID 176752796) is N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-2-methoxycyclopentan-1-amine.

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

The canonical SMILES for N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-2-methoxycyclopentan-1-amine is COc1cc(CNC2CCCC2OC)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12.

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

The InChIKey is PTKLPAWSDLZDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3/c1-36-17-33-35-29(36)23-15-21(31)10-11-22(23)19-6-4-7-20(14-19)30-34-25-12-18(13-27(38-3)28(25)39-30)16-32-24-8-5-9-26(24)37-2/h4,6-7,10-15,17,24,26,32H,5,8-9,16H2,1-3H3.

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

N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-2-methoxycyclopentan-1-amine has a molecular weight of 527.60 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-2-methoxycyclopentan-1-amine is sourced from PubChem (CID 176752796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).