4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C22H22N4O2 — CID 134807982

IUPAC4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1ccccc1CN1Cc2nc(NCc3ccncc3)ccc2OCC1=O
InChIInChI=1S/C22H22N4O2/c1-16-4-2-3-5-18(16)13-26-14-19-20(28-15-22(26)27)6-7-21(25-19)24-12-17-8-10-23-11-9-17/h2-11H,12-15H2,1H3,(H,24,25)
InChIKeyAMHOTGKIOUFJTI-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.32
Rot. Bonds5

About 4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one

4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134807982) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134807982
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1ccccc1CN1Cc2nc(NCc3ccncc3)ccc2OCC1=O
InChIInChI=1S/C22H22N4O2/c1-16-4-2-3-5-18(16)13-26-14-19-20(28-15-22(26)27)6-7-21(25-19)24-12-17-8-10-23-11-9-17/h2-11H,12-15H2,1H3,(H,24,25)
InChIKeyAMHOTGKIOUFJTI-UHFFFAOYSA-N
XLogP3.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one with MolForge

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Related Compounds

4-[(2-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134808607
4-N-[(2-methylphenyl)methyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112889699
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134810645
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889857
2-methyl-6-[(2-methylphenyl)methylamino]-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109368512
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134808943
3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide
CID 134808627
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983
2-N,6-dimethyl-4-N-[(2-methylphenyl)methyl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112915803
2-N-benzyl-6-methyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112915625
4-N-[(2-methylphenyl)methyl]-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147996
2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one
CID 70948018

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134807982) is 4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one is Cc1ccccc1CN1Cc2nc(NCc3ccncc3)ccc2OCC1=O.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is AMHOTGKIOUFJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-16-4-2-3-5-18(16)13-26-14-19-20(28-15-22(26)27)6-7-21(25-19)24-12-17-8-10-23-11-9-17/h2-11H,12-15H2,1H3,(H,24,25).
What are the key properties of 4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 374.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134807982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).