3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one

C25H24F3N3O3 — CID 56960384

IUPAC3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one
SMILESCN1CN([C@H]2CCOC[C@@H]2O)C(=O)c2cc(Cc3ccnc(C(F)(F)F)c3)c3ccccc3c21
InChIInChI=1S/C25H24F3N3O3/c1-30-14-31(20-7-9-34-13-21(20)32)24(33)19-12-16(17-4-2-3-5-18(17)23(19)30)10-15-6-8-29-22(11-15)25(26,27)28/h2-6,8,11-12,20-21,32H,7,9-10,13-14H2,1H3/t20-,21-/m0/s1
InChIKeyXQWPELFUOWBFRO-SFTDATJTSA-N
MW471.48 g/mol
LogP3.84
Rot. Bonds3

About 3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one

3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one (PubChem CID 56960384) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one
PubChem CID56960384
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one
SMILESCN1CN([C@H]2CCOC[C@@H]2O)C(=O)c2cc(Cc3ccnc(C(F)(F)F)c3)c3ccccc3c21
InChIInChI=1S/C25H24F3N3O3/c1-30-14-31(20-7-9-34-13-21(20)32)24(33)19-12-16(17-4-2-3-5-18(17)23(19)30)10-15-6-8-29-22(11-15)25(26,27)28/h2-6,8,11-12,20-21,32H,7,9-10,13-14H2,1H3/t20-,21-/m0/s1
InChIKeyXQWPELFUOWBFRO-SFTDATJTSA-N
XLogP3.84
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one?
The IUPAC name of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one (CID 56960384) is 3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one is CN1CN([C@H]2CCOC[C@@H]2O)C(=O)c2cc(Cc3ccnc(C(F)(F)F)c3)c3ccccc3c21.
What is the InChIKey of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one?
The InChIKey is XQWPELFUOWBFRO-SFTDATJTSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-30-14-31(20-7-9-34-13-21(20)32)24(33)19-12-16(17-4-2-3-5-18(17)23(19)30)10-15-6-8-29-22(11-15)25(26,27)28/h2-6,8,11-12,20-21,32H,7,9-10,13-14H2,1H3/t20-,21-/m0/s1.
What are the key properties of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one?
3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one has a molecular weight of 471.48 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-6-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-2H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 56960384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).