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

C26H26FN3O3 — CID 134806807

IUPAC6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C26H26FN3O3/c27-23-8-2-1-7-21(23)19-13-22(26(31)29-16-20-6-4-11-32-20)25-24(14-19)30(10-12-33-25)17-18-5-3-9-28-15-18/h1-3,5,7-9,13-15,20H,4,6,10-12,16-17H2,(H,29,31)
InChIKeyLIAHJSARBNYWDN-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.20
Rot. Bonds6

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

6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134806807) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134806807
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C26H26FN3O3/c27-23-8-2-1-7-21(23)19-13-22(26(31)29-16-20-6-4-11-32-20)25-24(14-19)30(10-12-33-25)17-18-5-3-9-28-15-18/h1-3,5,7-9,13-15,20H,4,6,10-12,16-17H2,(H,29,31)
InChIKeyLIAHJSARBNYWDN-UHFFFAOYSA-N
XLogP4.20
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide with MolForge

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Related Compounds

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
N-[(3-fluorophenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
CID 11496101
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-3-carboxamide
CID 57345724
N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310712
2-[(Phenylmethyl)oxy]-N-3-pyridinyl-5-(4-pyridinyl)benzamide
CID 69936458
US10329302, Example 177
CID 118414082
US10329302, Example 170
CID 118414158
US10329302, Example 145
CID 118414353
US10329302, Example 112
CID 118414413
US10329302, Example 131
CID 118414488

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134806807) is 6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(NCC1CCCO1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1.
What is the InChIKey of 6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is LIAHJSARBNYWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-23-8-2-1-7-21(23)19-13-22(26(31)29-16-20-6-4-11-32-20)25-24(14-19)30(10-12-33-25)17-18-5-3-9-28-15-18/h1-3,5,7-9,13-15,20H,4,6,10-12,16-17H2,(H,29,31).
What are the key properties of 6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134806807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).