5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one

C22H16F4N4O — CID 166548355

IUPAC5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one
SMILESO=c1nc(N2CCCc3c(C#CC4(C(F)(F)F)CC4)cncc32)c2c(F)cccc2[nH]1
InChIInChI=1S/C22H16F4N4O/c23-15-4-1-5-16-18(15)19(29-20(31)28-16)30-10-2-3-14-13(11-27-12-17(14)30)6-7-21(8-9-21)22(24,25)26/h1,4-5,11-12H,2-3,8-10H2,(H,28,29,31)
InChIKeyGRCZNYVVVRMWHH-UHFFFAOYSA-N
MW428.39 g/mol
LogP4.24
Rot. Bonds1

About 5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one

5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one (PubChem CID 166548355) has the molecular formula C22H16F4N4O and a molecular weight of 428.39 g/mol. Its IUPAC name is 5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one.

Molecular Properties

Compound Name5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one
PubChem CID166548355
Molecular FormulaC22H16F4N4O
Molecular Weight428.39 g/mol
Exact Mass428.13
IUPAC Name5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one
SMILESO=c1nc(N2CCCc3c(C#CC4(C(F)(F)F)CC4)cncc32)c2c(F)cccc2[nH]1
InChIInChI=1S/C22H16F4N4O/c23-15-4-1-5-16-18(15)19(29-20(31)28-16)30-10-2-3-14-13(11-27-12-17(14)30)6-7-21(8-9-21)22(24,25)26/h1,4-5,11-12H,2-3,8-10H2,(H,28,29,31)
InChIKeyGRCZNYVVVRMWHH-UHFFFAOYSA-N
XLogP4.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one?
The IUPAC name of 5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one (CID 166548355) is 5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one.
What is the SMILES notation for 5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one?
The canonical SMILES for 5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one is O=c1nc(N2CCCc3c(C#CC4(C(F)(F)F)CC4)cncc32)c2c(F)cccc2[nH]1.
What is the InChIKey of 5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one?
The InChIKey is GRCZNYVVVRMWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O/c23-15-4-1-5-16-18(15)19(29-20(31)28-16)30-10-2-3-14-13(11-27-12-17(14)30)6-7-21(8-9-21)22(24,25)26/h1,4-5,11-12H,2-3,8-10H2,(H,28,29,31).
What are the key properties of 5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one?
5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one has a molecular weight of 428.39 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one is sourced from PubChem (CID 166548355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).