1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one

C19H17F7N4O2 — CID 90274213

IUPAC1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one
SMILESCC(=O)N1C(=O)N(NCC2=CNCC=C2)Cc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H17F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-5,7-8,27-28H,6,9-10H2,1H3
InChIKeyKLLCZRTXEUDJAU-UHFFFAOYSA-N
MW466.36 g/mol
LogP3.81
Rot. Bonds4

About 1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one

1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one (PubChem CID 90274213) has the molecular formula C19H17F7N4O2 and a molecular weight of 466.36 g/mol. Its IUPAC name is 1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one.

Molecular Properties

Compound Name1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one
PubChem CID90274213
Molecular FormulaC19H17F7N4O2
Molecular Weight466.36 g/mol
Exact Mass466.12
IUPAC Name1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one
SMILESCC(=O)N1C(=O)N(NCC2=CNCC=C2)Cc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H17F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-5,7-8,27-28H,6,9-10H2,1H3
InChIKeyKLLCZRTXEUDJAU-UHFFFAOYSA-N
XLogP3.81
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one?
The IUPAC name of 1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one (CID 90274213) is 1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one.
What is the SMILES notation for 1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one?
The canonical SMILES for 1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one is CC(=O)N1C(=O)N(NCC2=CNCC=C2)Cc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one?
The InChIKey is KLLCZRTXEUDJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-5,7-8,27-28H,6,9-10H2,1H3.
What are the key properties of 1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one?
1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one has a molecular weight of 466.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one is sourced from PubChem (CID 90274213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).