1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

C27H22F3N5O2 — CID 164957876

IUPAC1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESCN(C)c1ccc2c(Oc3ccc4c(ccn4C(=O)CCc4ccc(C(F)(F)F)nc4)c3)ncnc2c1
InChIInChI=1S/C27H22F3N5O2/c1-34(2)19-5-7-21-22(14-19)32-16-33-26(21)37-20-6-8-23-18(13-20)11-12-35(23)25(36)10-4-17-3-9-24(31-15-17)27(28,29)30/h3,5-9,11-16H,4,10H2,1-2H3
InChIKeyBKQNQFGOYLHLMG-UHFFFAOYSA-N
MW505.50 g/mol
LogP6.13
Rot. Bonds6

About 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (PubChem CID 164957876) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
PubChem CID164957876
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESCN(C)c1ccc2c(Oc3ccc4c(ccn4C(=O)CCc4ccc(C(F)(F)F)nc4)c3)ncnc2c1
InChIInChI=1S/C27H22F3N5O2/c1-34(2)19-5-7-21-22(14-19)32-16-33-26(21)37-20-6-8-23-18(13-20)11-12-35(23)25(36)10-4-17-3-9-24(31-15-17)27(28,29)30/h3,5-9,11-16H,4,10H2,1-2H3
InChIKeyBKQNQFGOYLHLMG-UHFFFAOYSA-N
XLogP6.13
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (CID 164957876) is 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is CN(C)c1ccc2c(Oc3ccc4c(ccn4C(=O)CCc4ccc(C(F)(F)F)nc4)c3)ncnc2c1.
What is the InChIKey of 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The InChIKey is BKQNQFGOYLHLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c1-34(2)19-5-7-21-22(14-19)32-16-33-26(21)37-20-6-8-23-18(13-20)11-12-35(23)25(36)10-4-17-3-9-24(31-15-17)27(28,29)30/h3,5-9,11-16H,4,10H2,1-2H3.
What are the key properties of 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one has a molecular weight of 505.50 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 164957876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).