6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one

C102H96ClF3N12O13 — CID 159785035

IUPAC6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(N4CC(F)(F)C4)cc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3ccc(N4CCCC4)cc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3ccc(OCF)nc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3cccnc3Cl)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C28H29N3O3.C27H25F2N3O3.C24H22FN3O4.C23H20ClN3O3/c32-26-17-34-14-11-25(26)31-18-29-27-23-6-2-1-5-22(23)20(16-24(27)28(31)33)15-19-7-9-21(10-8-19)30-12-3-4-13-30;28-27(29)14-31(15-27)19-7-5-17(6-8-19)11-18-12-22-25(21-4-2-1-3-20(18)21)30-16-32(26(22)34)23-9-10-35-13-24(23)33;25-13-32-22-6-5-15(11-26-22)9-16-10-19-23(18-4-2-1-3-17(16)18)27-14-28(24(19)30)20-7-8-31-12-21(20)29;24-22-14(4-3-8-25-22)10-15-11-18-21(17-6-2-1-5-16(15)17)26-13-27(23(18)29)19-7-9-30-12-20(19)28/h1-2,5-10,16,18,25-26,32H,3-4,11-15,17H2;1-8,12,16,23-24,33H,9-11,13-15H2;1-6,10-11,14,20-21,29H,7-9,12-13H2;1-6,8,11,13,19-20,28H,7,9-10,12H2/t25-,26-;23-,24-;20-,21-;19-,20-/m0000/s1
InChIKeyNHVNRUAPJUQJIA-UPTJICSFSA-N
MW1790.41 g/mol
LogP14.66
Rot. Bonds16

About 6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one

6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 159785035) has the molecular formula C102H96ClF3N12O13 and a molecular weight of 1790.41 g/mol. Its IUPAC name is 6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one
PubChem CID159785035
Molecular FormulaC102H96ClF3N12O13
Molecular Weight1790.41 g/mol
Exact Mass1788.69
IUPAC Name6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(N4CC(F)(F)C4)cc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3ccc(N4CCCC4)cc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3ccc(OCF)nc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3cccnc3Cl)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C28H29N3O3.C27H25F2N3O3.C24H22FN3O4.C23H20ClN3O3/c32-26-17-34-14-11-25(26)31-18-29-27-23-6-2-1-5-22(23)20(16-24(27)28(31)33)15-19-7-9-21(10-8-19)30-12-3-4-13-30;28-27(29)14-31(15-27)19-7-5-17(6-8-19)11-18-12-22-25(21-4-2-1-3-20(18)21)30-16-32(26(22)34)23-9-10-35-13-24(23)33;25-13-32-22-6-5-15(11-26-22)9-16-10-19-23(18-4-2-1-3-17(16)18)27-14-28(24(19)30)20-7-8-31-12-21(20)29;24-22-14(4-3-8-25-22)10-15-11-18-21(17-6-2-1-5-16(15)17)26-13-27(23(18)29)19-7-9-30-12-20(19)28/h1-2,5-10,16,18,25-26,32H,3-4,11-15,17H2;1-8,12,16,23-24,33H,9-11,13-15H2;1-6,10-11,14,20-21,29H,7-9,12-13H2;1-6,8,11,13,19-20,28H,7,9-10,12H2/t25-,26-;23-,24-;20-,21-;19-,20-/m0000/s1
InChIKeyNHVNRUAPJUQJIA-UPTJICSFSA-N
XLogP14.66
TPSA298.89 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001790.41
LogP ≤ 514.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one with MolForge

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Related Compounds

6-[[2-(difluoromethoxy)pyridin-4-yl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51000943
6-{[6-(Difluoromethoxy)pyridine-3-yl]methyl}-3-[(3R,4S)-3-hydroxytetrahydro-2H-pyran-4-yl]benzo[h]quinazolin-4(3H)-one
CID 51001018
3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl]benzo[h]quinazolin-4-one
CID 68050566
6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 68050594
6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 117969664
6-[[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one;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 158752319
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
6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]benzo[h]quinazolin-4-one;methyl 5-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]pyridine-2-carboxylate
CID 160285975
6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-[[(3R,4R)-3-hydroxyoxan-4-yl]methyl]benzo[h]quinazolin-4-one
CID 149591064
3-[(3R,4S)-3-Hydroxytetrahydro-2H-pyran-4-yl]-6-[(6-methoxypyridin-3-yl)methyl]benzo[h]quinazolin-4(3H)-one
CID 51000702
3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 51000942
6-[(6-Ethyoxypyridin-3-yl)methyl]-3-[(3R,4S)-3-hydroxytetrahydro-2H-pyran-4-yl]benzo[h]quinazolin-4(3H)-one
CID 68050377

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one (CID 159785035) is 6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one is O=c1c2cc(Cc3ccc(N4CC(F)(F)C4)cc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3ccc(N4CCCC4)cc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3ccc(OCF)nc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3cccnc3Cl)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.
What is the InChIKey of 6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one?
The InChIKey is NHVNRUAPJUQJIA-UPTJICSFSA-N. The full InChI is InChI=1S/C28H29N3O3.C27H25F2N3O3.C24H22FN3O4.C23H20ClN3O3/c32-26-17-34-14-11-25(26)31-18-29-27-23-6-2-1-5-22(23)20(16-24(27)28(31)33)15-19-7-9-21(10-8-19)30-12-3-4-13-30;28-27(29)14-31(15-27)19-7-5-17(6-8-19)11-18-12-22-25(21-4-2-1-3-20(18)21)30-16-32(26(22)34)23-9-10-35-13-24(23)33;25-13-32-22-6-5-15(11-26-22)9-16-10-19-23(18-4-2-1-3-17(16)18)27-14-28(24(19)30)20-7-8-31-12-21(20)29;24-22-14(4-3-8-25-22)10-15-11-18-21(17-6-2-1-5-16(15)17)26-13-27(23(18)29)19-7-9-30-12-20(19)28/h1-2,5-10,16,18,25-26,32H,3-4,11-15,17H2;1-8,12,16,23-24,33H,9-11,13-15H2;1-6,10-11,14,20-21,29H,7-9,12-13H2;1-6,8,11,13,19-20,28H,7,9-10,12H2/t25-,26-;23-,24-;20-,21-;19-,20-/m0000/s1.
What are the key properties of 6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one?
6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 1790.41 g/mol, XLogP of 14.66, 16 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;6-[[6-(fluoromethoxy)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrrolidin-1-ylphenyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 159785035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).