6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C22H20FN3O3 — CID 134807910

IUPAC6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(O)c(F)c2)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C22H20FN3O3/c1-24-22(28)17-9-16(15-4-5-20(27)18(23)10-15)11-19-21(17)29-8-7-26(19)13-14-3-2-6-25-12-14/h2-6,9-12,27H,7-8,13H2,1H3,(H,24,28)
InChIKeyGJKYEIMGZQHMEO-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.35
Rot. Bonds4

About 6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134807910) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134807910
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(O)c(F)c2)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C22H20FN3O3/c1-24-22(28)17-9-16(15-4-5-20(27)18(23)10-15)11-19-21(17)29-8-7-26(19)13-14-3-2-6-25-12-14/h2-6,9-12,27H,7-8,13H2,1H3,(H,24,28)
InChIKeyGJKYEIMGZQHMEO-UHFFFAOYSA-N
XLogP3.35
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide
CID 68107965
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)-2-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 60156187
N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
CID 90671604
N-[(2R,3R)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
CID 90671605
N-[(2R,3R)-4-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
CID 90671607
N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807624
6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134807646
N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 56962234
N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide
CID 56962240

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134807910) is 6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CNC(=O)c1cc(-c2ccc(O)c(F)c2)cc2c1OCCN2Cc1cccnc1.
What is the InChIKey of 6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is GJKYEIMGZQHMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-24-22(28)17-9-16(15-4-5-20(27)18(23)10-15)11-19-21(17)29-8-7-26(19)13-14-3-2-6-25-12-14/h2-6,9-12,27H,7-8,13H2,1H3,(H,24,28).
What are the key properties of 6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134807910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).