3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C23H20N8O2 — CID 175738540

IUPAC3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2ccccc2c2nc(-c3cnn(C4CCOCC4)c3)nn12
InChIInChI=1S/C23H20N8O2/c32-22-19(7-3-4-10-24-22)27-23-26-18-6-2-1-5-17(18)21-28-20(29-31(21)23)15-13-25-30(14-15)16-8-11-33-12-9-16/h1-7,10,13-14,16H,8-9,11-12H2,(H,24,26,27,32)
InChIKeyOCNYPAVMSKRKHS-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.99
Rot. Bonds4

About 3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738540) has the molecular formula C23H20N8O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738540
Molecular FormulaC23H20N8O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2ccccc2c2nc(-c3cnn(C4CCOCC4)c3)nn12
InChIInChI=1S/C23H20N8O2/c32-22-19(7-3-4-10-24-22)27-23-26-18-6-2-1-5-17(18)21-28-20(29-31(21)23)15-13-25-30(14-15)16-8-11-33-12-9-16/h1-7,10,13-14,16H,8-9,11-12H2,(H,24,26,27,32)
InChIKeyOCNYPAVMSKRKHS-UHFFFAOYSA-N
XLogP2.99
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 44530259
1-[(3R)-3-[4-amino-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137348469
N-(1-ethyl-8-methylpyrazolo[3,4-b]quinolin-3-yl)pyridine-2-carboxamide
CID 665268
N-[1-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328137
4-Acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-2-one
CID 130363656
N-[3-[[4-amino-3-(1-methyl-5-morpholin-4-ylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 141523783
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146383371
1-(1H-indazol-6-yl)-N-[1-(oxan-4-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 90655896
N-[3-[[4-amino-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 145984960
N-[4-[[4-amino-3-(1-methyl-5-morpholin-4-ylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 155522634
1-[3-[4-Amino-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 168281445
N-[1-(oxan-4-yl)pyrazolo[3,4-b]pyridin-5-yl]-10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxamide
CID 53242176

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738540) is 3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is O=c1nccccc1Nc1nc2ccccc2c2nc(-c3cnn(C4CCOCC4)c3)nn12.
What is the InChIKey of 3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is OCNYPAVMSKRKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2/c32-22-19(7-3-4-10-24-22)27-23-26-18-6-2-1-5-17(18)21-28-20(29-31(21)23)15-13-25-30(14-15)16-8-11-33-12-9-16/h1-7,10,13-14,16H,8-9,11-12H2,(H,24,26,27,32).
What are the key properties of 3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 440.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).