5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one

C23H20F3N3O3 — CID 143555401

About 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one

5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one (PubChem CID 143555401) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 143555401
• Molecular Formula: C23H20F3N3O3
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.15
• IUPAC Name: 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one
• SMILES: C=C(NCC1CN(c2ccc(Nc3ccc(C#CC)ccc3=O)c(F)c2)C(=O)O1)C(F)F
• InChI: InChI=1S/C23H20F3N3O3/c1-3-4-15-5-8-20(21(30)10-6-15)28-19-9-7-16(11-18(19)24)29-13-17(32-23(29)31)12-27-14(2)22(25)26/h5-11,17,22,27H,2,12-13H2,1H3,(H,28,30)
• InChIKey: VCAPXCUHBVXPME-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one (CID 143555401) is 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one is C=C(NCC1CN(c2ccc(Nc3ccc(C#CC)ccc3=O)c(F)c2)C(=O)O1)C(F)F.

What is the InChIKey of 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one?

The InChIKey is VCAPXCUHBVXPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-3-4-15-5-8-20(21(30)10-6-15)28-19-9-7-16(11-18(19)24)29-13-17(32-23(29)31)12-27-14(2)22(25)26/h5-11,17,22,27H,2,12-13H2,1H3,(H,28,30).

What are the key properties of 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one?

5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 443.43 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143555401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).