N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C22H25N5O3 — CID 134810424

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccnn3C)cc3c2OCCN3C)c(=O)[nH]1
InChIInChI=1S/C22H25N5O3/c1-13-9-14(2)25-22(29)17(13)12-23-21(28)16-10-15(18-5-6-24-27(18)4)11-19-20(16)30-8-7-26(19)3/h5-6,9-11H,7-8,12H2,1-4H3,(H,23,28)(H,25,29)
InChIKeyHFQQLPRVVLBRKN-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.15
Rot. Bonds4

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134810424) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134810424
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccnn3C)cc3c2OCCN3C)c(=O)[nH]1
InChIInChI=1S/C22H25N5O3/c1-13-9-14(2)25-22(29)17(13)12-23-21(28)16-10-15(18-5-6-24-27(18)4)11-19-20(16)30-8-7-26(19)3/h5-6,9-11H,7-8,12H2,1-4H3,(H,23,28)(H,25,29)
InChIKeyHFQQLPRVVLBRKN-UHFFFAOYSA-N
XLogP2.15
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methylphenyl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134807622
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 135564138
6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 135564109
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 135564153
6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27170982
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38094875
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazole-3-carboxamide;5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazole-3-carboxylic acid
CID 158290580
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)anilino]benzamide
CID 153279469
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboxamide
CID 134811025
2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylimidazol-4-yl)indolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(2-methylpyrazol-3-yl)indolizine-7-carboxamide
CID 157310290
N-[4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide
CID 172895826
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16622213

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134810424) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccnn3C)cc3c2OCCN3C)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is HFQQLPRVVLBRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-13-9-14(2)25-22(29)17(13)12-23-21(28)16-10-15(18-5-6-24-27(18)4)11-19-20(16)30-8-7-26(19)3/h5-6,9-11H,7-8,12H2,1-4H3,(H,23,28)(H,25,29).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134810424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).