4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one

C20H18F2N4O2 — CID 133330603

IUPAC4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1nc(C(F)F)nc2ccccc12
InChIInChI=1S/C20H18F2N4O2/c21-18(22)20-24-14-7-2-1-6-13(14)19(25-20)23-10-5-11-26-15-8-3-4-9-16(15)28-12-17(26)27/h1-4,6-9,18H,5,10-12H2,(H,23,24,25)
InChIKeyRAIVKACXLUMDBM-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.80
Rot. Bonds6

About 4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one

4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one (PubChem CID 133330603) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one
PubChem CID133330603
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1nc(C(F)F)nc2ccccc12
InChIInChI=1S/C20H18F2N4O2/c21-18(22)20-24-14-7-2-1-6-13(14)19(25-20)23-10-5-11-26-15-8-3-4-9-16(15)28-12-17(26)27/h1-4,6-9,18H,5,10-12H2,(H,23,24,25)
InChIKeyRAIVKACXLUMDBM-UHFFFAOYSA-N
XLogP3.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one (CID 133330603) is 4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCNc1nc(C(F)F)nc2ccccc12.
What is the InChIKey of 4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one?
The InChIKey is RAIVKACXLUMDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c21-18(22)20-24-14-7-2-1-6-13(14)19(25-20)23-10-5-11-26-15-8-3-4-9-16(15)28-12-17(26)27/h1-4,6-9,18H,5,10-12H2,(H,23,24,25).
What are the key properties of 4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one?
4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one has a molecular weight of 384.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).