(6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H20N4O3 — CID 137095770

IUPAC(6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1[C@H]1C2=C(C[C@@H](c3ccco3)CC2=O)Nc2nc(C)nn21
InChIInChI=1S/C21H20N4O3/c1-12-22-21-23-15-10-13(17-8-5-9-28-17)11-16(26)19(15)20(25(21)24-12)14-6-3-4-7-18(14)27-2/h3-9,13,20H,10-11H2,1-2H3,(H,22,23,24)/t13-,20+/m1/s1
InChIKeyPOTOFOVMNLQOIP-XCLFUZPHSA-N
MW376.42 g/mol
LogP3.60
Rot. Bonds3

About (6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 137095770) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID137095770
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1[C@H]1C2=C(C[C@@H](c3ccco3)CC2=O)Nc2nc(C)nn21
InChIInChI=1S/C21H20N4O3/c1-12-22-21-23-15-10-13(17-8-5-9-28-17)11-16(26)19(15)20(25(21)24-12)14-6-3-4-7-18(14)27-2/h3-9,13,20H,10-11H2,1-2H3,(H,22,23,24)/t13-,20+/m1/s1
InChIKeyPOTOFOVMNLQOIP-XCLFUZPHSA-N
XLogP3.60
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937619
(6S,9R)-6-(furan-2-yl)-2-methyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136750698
(6S,9R)-6-(furan-2-yl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754868
(6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937613
(6S,9R)-9-(2-methoxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135874807
(6R,9S)-6-(furan-2-yl)-2-methyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937616
(6R,9S)-6-(furan-2-yl)-2-methyl-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904755
(6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137155429
(6S,9R)-9-(4-methoxyphenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135783519
(6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990550
(6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 98062860
(6R,9R)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 98062856

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 137095770) is (6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccccc1[C@H]1C2=C(C[C@@H](c3ccco3)CC2=O)Nc2nc(C)nn21.
What is the InChIKey of (6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is POTOFOVMNLQOIP-XCLFUZPHSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-12-22-21-23-15-10-13(17-8-5-9-28-17)11-16(26)19(15)20(25(21)24-12)14-6-3-4-7-18(14)27-2/h3-9,13,20H,10-11H2,1-2H3,(H,22,23,24)/t13-,20+/m1/s1.
What are the key properties of (6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 376.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 137095770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).