6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C23H23N3O3 — CID 134809883

IUPAC6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(CO)cc2)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C23H23N3O3/c1-24-23(28)20-11-19(18-6-4-16(15-27)5-7-18)12-21-22(20)29-10-9-26(21)14-17-3-2-8-25-13-17/h2-8,11-13,27H,9-10,14-15H2,1H3,(H,24,28)
InChIKeyLZLGDXLVHFJXHT-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.00
Rot. Bonds5

About 6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134809883) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134809883
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(CO)cc2)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C23H23N3O3/c1-24-23(28)20-11-19(18-6-4-16(15-27)5-7-18)12-21-22(20)29-10-9-26(21)14-17-3-2-8-25-13-17/h2-8,11-13,27H,9-10,14-15H2,1H3,(H,24,28)
InChIKeyLZLGDXLVHFJXHT-UHFFFAOYSA-N
XLogP3.00
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide with MolForge

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Related Compounds

N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 44586111
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 44586112
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 44586113
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 60156180
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 60156188
8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-7-carboxamide
CID 44419266
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
CID 44486194
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 44486827
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
CID 44496612
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 44497028
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 54755602
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-vinylpyridin-3-yl)methyl]-2-naphthamide
CID 54755721

Frequently Asked Questions

What is the IUPAC name of 6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134809883) is 6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CNC(=O)c1cc(-c2ccc(CO)cc2)cc2c1OCCN2Cc1cccnc1.
What is the InChIKey of 6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is LZLGDXLVHFJXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-24-23(28)20-11-19(18-6-4-16(15-27)5-7-18)12-21-22(20)29-10-9-26(21)14-17-3-2-8-25-13-17/h2-8,11-13,27H,9-10,14-15H2,1H3,(H,24,28).
What are the key properties of 6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134809883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).