6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C24H24FN3O3 — CID 134806463

IUPAC6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOCCNC(=O)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C24H24FN3O3/c1-30-11-9-27-24(29)20-13-18(19-6-2-3-7-21(19)25)14-22-23(20)31-12-10-28(22)16-17-5-4-8-26-15-17/h2-8,13-15H,9-12,16H2,1H3,(H,27,29)
InChIKeyMJDQQRYBVNCTQX-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.66
Rot. Bonds7

About 6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134806463) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134806463
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOCCNC(=O)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C24H24FN3O3/c1-30-11-9-27-24(29)20-13-18(19-6-2-3-7-21(19)25)14-22-23(20)31-12-10-28(22)16-17-5-4-8-26-15-17/h2-8,13-15H,9-12,16H2,1H3,(H,27,29)
InChIKeyMJDQQRYBVNCTQX-UHFFFAOYSA-N
XLogP3.66
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 23635314
4-fluoro-3-[2-(4-methoxyphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
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Bmppb-32
CID 51357515
2-(benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide
CID 68107965
N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 56962232
N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 57345719
4-(6-(18F)fluoro-3-pyridinyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl](18F)benzamide
CID 16105555
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

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134806463) is 6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is COCCNC(=O)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1.
What is the InChIKey of 6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is MJDQQRYBVNCTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-30-11-9-27-24(29)20-13-18(19-6-2-3-7-21(19)25)14-22-23(20)31-12-10-28(22)16-17-5-4-8-26-15-17/h2-8,13-15H,9-12,16H2,1H3,(H,27,29).
What are the key properties of 6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134806463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).