[(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid

C20H21FN4O4 — CID 146454282

About [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid

[(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 146454282) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

• Compound Name: [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
• PubChem CID: 146454282
• Molecular Formula: C20H21FN4O4
• Molecular Weight: 400.41 g/mol
• Exact Mass: 400.15
• IUPAC Name: [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
• SMILES: Cc1cc(CNc2nc3ccc(OC/C(=C\F)CNC(=O)O)cc3o2)cc(C)n1
• InChI: InChI=1S/C20H21FN4O4/c1-12-5-14(6-13(2)24-12)9-22-19-25-17-4-3-16(7-18(17)29-19)28-11-15(8-21)10-23-20(26)27/h3-8,23H,9-11H2,1-2H3,(H,22,25)(H,26,27)/b15-8-
• InChIKey: ODJMCEMVLVXKSK-NVNXTCNLSA-N
• XLogP: 3.95
• TPSA: 109.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.41
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?

The IUPAC name of [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid (CID 146454282) is [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid.

What is the SMILES notation for [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?

The canonical SMILES for [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid is Cc1cc(CNc2nc3ccc(OC/C(=C\F)CNC(=O)O)cc3o2)cc(C)n1.

What is the InChIKey of [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?

The InChIKey is ODJMCEMVLVXKSK-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H21FN4O4/c1-12-5-14(6-13(2)24-12)9-22-19-25-17-4-3-16(7-18(17)29-19)28-11-15(8-21)10-23-20(26)27/h3-8,23H,9-11H2,1-2H3,(H,22,25)(H,26,27)/b15-8-.

What are the key properties of [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?

[(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 400.41 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 146454282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).