formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide

C23H19N5O5 — CID 171339884

IUPACformic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide
SMILESCN1C(=O)COc2cc(NC(=O)c3cccc(-c4cncc5[nH]cnc45)c3)ccc21.O=CO
InChIInChI=1S/C22H17N5O3.CH2O2/c1-27-18-6-5-15(8-19(18)30-11-20(27)28)26-22(29)14-4-2-3-13(7-14)16-9-23-10-17-21(16)25-12-24-17;2-1-3/h2-10,12H,11H2,1H3,(H,24,25)(H,26,29);1H,(H,2,3)
InChIKeyMLDKBGCPRGDVBO-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.93
Rot. Bonds3

About formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide

formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide (PubChem CID 171339884) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide.

Molecular Properties

Compound Nameformic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide
PubChem CID171339884
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Nameformic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide
SMILESCN1C(=O)COc2cc(NC(=O)c3cccc(-c4cncc5[nH]cnc45)c3)ccc21.O=CO
InChIInChI=1S/C22H17N5O3.CH2O2/c1-27-18-6-5-15(8-19(18)30-11-20(27)28)26-22(29)14-4-2-3-13(7-14)16-9-23-10-17-21(16)25-12-24-17;2-1-3/h2-10,12H,11H2,1H3,(H,24,25)(H,26,29);1H,(H,2,3)
InChIKeyMLDKBGCPRGDVBO-UHFFFAOYSA-N
XLogP2.93
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(3H-imidazo[4,5-c]pyridin-7-yl)benzoic acid
CID 162633785
1,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-2,4-dioxopyrimidine-5-carboxamide
CID 84550997
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)amino]benzoate
CID 110763913
N-(4-acetylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763910
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)pyridine-3-carboxamide
CID 110778376
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3H-benzimidazole-5-carboxamide
CID 110793039
N-(3-chloro-4-methylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763897
(E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide
CID 84552139
N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 118215154
4-methyl-3-oxo-N-pyridin-2-yl-1,4-benzoxazine-6-carboxamide
CID 110763923
N-(4-hydroxy-3-methoxyphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 131934697
N-(2,6-difluorophenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763933

Frequently Asked Questions

What is the IUPAC name of formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide?
The IUPAC name of formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide (CID 171339884) is formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide.
What is the SMILES notation for formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide?
The canonical SMILES for formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide is CN1C(=O)COc2cc(NC(=O)c3cccc(-c4cncc5[nH]cnc45)c3)ccc21.O=CO.
What is the InChIKey of formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide?
The InChIKey is MLDKBGCPRGDVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3.CH2O2/c1-27-18-6-5-15(8-19(18)30-11-20(27)28)26-22(29)14-4-2-3-13(7-14)16-9-23-10-17-21(16)25-12-24-17;2-1-3/h2-10,12H,11H2,1H3,(H,24,25)(H,26,29);1H,(H,2,3).
What are the key properties of formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide?
formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide has a molecular weight of 445.44 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-(3H-imidazo[4,5-c]pyridin-7-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)benzamide is sourced from PubChem (CID 171339884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).