8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one

C23H23ClN6O3 — CID 159786853

IUPAC8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
SMILESCc1c(Cc2ccc(-c3cn(C)nn3)nc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1Cl
InChIInChI=1S/C23H23ClN6O3/c1-13-15(7-14-3-4-17(25-9-14)18-10-29(2)28-27-18)8-16-22(21(13)24)26-12-30(23(16)32)19-5-6-33-11-20(19)31/h3-4,8-10,12,19-20,31H,5-7,11H2,1-2H3/t19-,20-/m0/s1
InChIKeyNIBDDZFDGHSGGH-PMACEKPBSA-N
MW466.93 g/mol
LogP2.46
Rot. Bonds4

About 8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one

8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one (PubChem CID 159786853) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
PubChem CID159786853
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
SMILESCc1c(Cc2ccc(-c3cn(C)nn3)nc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1Cl
InChIInChI=1S/C23H23ClN6O3/c1-13-15(7-14-3-4-17(25-9-14)18-10-29(2)28-27-18)8-16-22(21(13)24)26-12-30(23(16)32)19-5-6-33-11-20(19)31/h3-4,8-10,12,19-20,31H,5-7,11H2,1-2H3/t19-,20-/m0/s1
InChIKeyNIBDDZFDGHSGGH-PMACEKPBSA-N
XLogP2.46
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309316
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971
3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 170241497
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid
CID 135362903
3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 170241500
6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51001260
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide
CID 161099597
6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67969952
6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51000939
2-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 162466553
6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75599103
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-(oxolan-3-yl)benzamide
CID 142459085

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one?
The IUPAC name of 8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one (CID 159786853) is 8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one is Cc1c(Cc2ccc(-c3cn(C)nn3)nc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1Cl.
What is the InChIKey of 8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one?
The InChIKey is NIBDDZFDGHSGGH-PMACEKPBSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-13-15(7-14-3-4-17(25-9-14)18-10-29(2)28-27-18)8-16-22(21(13)24)26-12-30(23(16)32)19-5-6-33-11-20(19)31/h3-4,8-10,12,19-20,31H,5-7,11H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one?
8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one has a molecular weight of 466.93 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one is sourced from PubChem (CID 159786853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).