6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane

C18H18ClN5O3 — CID 142093101

IUPAC6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane
SMILESCC.CN1C(=O)COc2c(C(=O)Nc3ccnc4[nH]ncc34)cc(Cl)cc21
InChIInChI=1S/C16H12ClN5O3.C2H6/c1-22-12-5-8(17)4-9(14(12)25-7-13(22)23)16(24)20-11-2-3-18-15-10(11)6-19-21-15;1-2/h2-6H,7H2,1H3,(H2,18,19,20,21,24);1-2H3
InChIKeyXJKFOXNLMMYHPF-UHFFFAOYSA-N
MW387.83 g/mol
LogP3.24
Rot. Bonds2

About 6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane

6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane (PubChem CID 142093101) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane.

Molecular Properties

Compound Name6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane
PubChem CID142093101
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane
SMILESCC.CN1C(=O)COc2c(C(=O)Nc3ccnc4[nH]ncc34)cc(Cl)cc21
InChIInChI=1S/C16H12ClN5O3.C2H6/c1-22-12-5-8(17)4-9(14(12)25-7-13(22)23)16(24)20-11-2-3-18-15-10(11)6-19-21-15;1-2/h2-6H,7H2,1H3,(H2,18,19,20,21,24);1-2H3
InChIKeyXJKFOXNLMMYHPF-UHFFFAOYSA-N
XLogP3.24
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane?
The IUPAC name of 6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane (CID 142093101) is 6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane.
What is the SMILES notation for 6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane?
The canonical SMILES for 6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane is CC.CN1C(=O)COc2c(C(=O)Nc3ccnc4[nH]ncc34)cc(Cl)cc21.
What is the InChIKey of 6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane?
The InChIKey is XJKFOXNLMMYHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3.C2H6/c1-22-12-5-8(17)4-9(14(12)25-7-13(22)23)16(24)20-11-2-3-18-15-10(11)6-19-21-15;1-2/h2-6H,7H2,1H3,(H2,18,19,20,21,24);1-2H3.
What are the key properties of 6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane?
6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane has a molecular weight of 387.83 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane is sourced from PubChem (CID 142093101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).