3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one

C110H95F3N16O14 — CID 159186287

About 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one

3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one (PubChem CID 159186287) has the molecular formula C110H95F3N16O14 and a molecular weight of 1922.06 g/mol. Its IUPAC name is 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
• PubChem CID: 159186287
• Molecular Formula: C110H95F3N16O14
• Molecular Weight: 1922.06 g/mol
• Exact Mass: 1920.72
• IUPAC Name: 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
• SMILES: COc1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)cn1.N#Cc1ccc(-c2cc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccn2)cn1.O=c1c2cc(Cc3ccc(-n4cccn4)cc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3ccc(OCC(F)(F)F)nc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O
• InChI: InChI=1S/C29H23N5O3.C29H26N4O4.C27H24N4O3.C25H22F3N3O4/c30-14-21-6-5-19(15-32-21)25-12-18(7-9-31-25)11-20-13-24-28(23-4-2-1-3-22(20)23)33-17-34(29(24)36)26-8-10-37-16-27(26)35;1-36-27-9-7-19(15-31-27)24-8-6-18(14-30-24)12-20-13-23-28(22-5-3-2-4-21(20)22)32-17-33(29(23)35)25-10-11-37-16-26(25)34;32-25-16-34-13-10-24(25)30-17-28-26-22-5-2-1-4-21(22)19(15-23(26)27(30)33)14-18-6-8-20(9-7-18)31-12-3-11-29-31;26-25(27,28)13-35-22-6-5-15(11-29-22)9-16-10-19-23(18-4-2-1-3-17(16)18)30-14-31(24(19)33)20-7-8-34-12-21(20)32/h1-7,9,12-13,15,17,26-27,35H,8,10-11,16H2;2-9,13-15,17,25-26,34H,10-12,16H2,1H3;1-9,11-12,15,17,24-25,32H,10,13-14,16H2;1-6,10-11,14,20-21,32H,7-9,12-13H2/t26-,27-;25-,26-;24-,25-;20-,21-/m0000/s1
• InChIKey: KNNKKLBPLCCELG-WGZKZDBJSA-N
• XLogP: 15.17
• TPSA: 381.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.06
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?

The IUPAC name of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one (CID 159186287) is 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one.

What is the SMILES notation for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?

The canonical SMILES for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one is COc1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)cn1.N#Cc1ccc(-c2cc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccn2)cn1.O=c1c2cc(Cc3ccc(-n4cccn4)cc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3ccc(OCC(F)(F)F)nc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.

What is the InChIKey of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?

The InChIKey is KNNKKLBPLCCELG-WGZKZDBJSA-N. The full InChI is InChI=1S/C29H23N5O3.C29H26N4O4.C27H24N4O3.C25H22F3N3O4/c30-14-21-6-5-19(15-32-21)25-12-18(7-9-31-25)11-20-13-24-28(23-4-2-1-3-22(20)23)33-17-34(29(24)36)26-8-10-37-16-27(26)35;1-36-27-9-7-19(15-31-27)24-8-6-18(14-30-24)12-20-13-23-28(22-5-3-2-4-21(20)22)32-17-33(29(23)35)25-10-11-37-16-26(25)34;32-25-16-34-13-10-24(25)30-17-28-26-22-5-2-1-4-21(22)19(15-23(26)27(30)33)14-18-6-8-20(9-7-18)31-12-3-11-29-31;26-25(27,28)13-35-22-6-5-15(11-29-22)9-16-10-19-23(18-4-2-1-3-17(16)18)30-14-31(24(19)33)20-7-8-34-12-21(20)32/h1-7,9,12-13,15,17,26-27,35H,8,10-11,16H2;2-9,13-15,17,25-26,34H,10-12,16H2,1H3;1-9,11-12,15,17,24-25,32H,10,13-14,16H2;1-6,10-11,14,20-21,32H,7-9,12-13H2/t26-,27-;25-,26-;24-,25-;20-,21-/m0000/s1.

What are the key properties of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?

3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one has a molecular weight of 1922.06 g/mol, XLogP of 15.17, 18 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;5-[4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-2-pyridinyl]pyridine-2-carbonitrile;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 159186287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).