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

C25H26FN3O3 — CID 56960383

IUPAC6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one
SMILESCN1CN([C@H]2CCOC[C@@H]2O)C(=O)c2cc(Cc3ccnc(CF)c3)c3ccccc3c21
InChIInChI=1S/C25H26FN3O3/c1-28-15-29(22-7-9-32-14-23(22)30)25(31)21-12-17(10-16-6-8-27-18(11-16)13-26)19-4-2-3-5-20(19)24(21)28/h2-6,8,11-12,22-23,30H,7,9-10,13-15H2,1H3/t22-,23-/m0/s1
InChIKeyUZWNHRGWCJILDO-GOTSBHOMSA-N
MW435.50 g/mol
LogP3.29
Rot. Bonds4

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

6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one (PubChem CID 56960383) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one
PubChem CID56960383
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one
SMILESCN1CN([C@H]2CCOC[C@@H]2O)C(=O)c2cc(Cc3ccnc(CF)c3)c3ccccc3c21
InChIInChI=1S/C25H26FN3O3/c1-28-15-29(22-7-9-32-14-23(22)30)25(31)21-12-17(10-16-6-8-27-18(11-16)13-26)19-4-2-3-5-20(19)24(21)28/h2-6,8,11-12,22-23,30H,7,9-10,13-15H2,1H3/t22-,23-/m0/s1
InChIKeyUZWNHRGWCJILDO-GOTSBHOMSA-N
XLogP3.29
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one?
The IUPAC name of 6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one (CID 56960383) is 6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one is CN1CN([C@H]2CCOC[C@@H]2O)C(=O)c2cc(Cc3ccnc(CF)c3)c3ccccc3c21.
What is the InChIKey of 6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one?
The InChIKey is UZWNHRGWCJILDO-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-28-15-29(22-7-9-32-14-23(22)30)25(31)21-12-17(10-16-6-8-27-18(11-16)13-26)19-4-2-3-5-20(19)24(21)28/h2-6,8,11-12,22-23,30H,7,9-10,13-15H2,1H3/t22-,23-/m0/s1.
What are the key properties of 6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one?
6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one has a molecular weight of 435.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(fluoromethyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-2H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 56960383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).