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

C26H21FN4O2 — CID 134807646

IUPAC6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1cccnc1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C26H21FN4O2/c27-23-8-2-1-7-21(23)19-13-22(26(32)30-20-6-4-10-29-16-20)25-24(14-19)31(11-12-33-25)17-18-5-3-9-28-15-18/h1-10,13-16H,11-12,17H2,(H,30,32)
InChIKeyRGXKAWRWPNBENH-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.93
Rot. Bonds5

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

6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134807646) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134807646
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1cccnc1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C26H21FN4O2/c27-23-8-2-1-7-21(23)19-13-22(26(32)30-20-6-4-10-29-16-20)25-24(14-19)31(11-12-33-25)17-18-5-3-9-28-15-18/h1-10,13-16H,11-12,17H2,(H,30,32)
InChIKeyRGXKAWRWPNBENH-UHFFFAOYSA-N
XLogP4.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134807646) is 6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(Nc1cccnc1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1.
What is the InChIKey of 6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is RGXKAWRWPNBENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c27-23-8-2-1-7-21(23)19-13-22(26(32)30-20-6-4-10-29-16-20)25-24(14-19)31(11-12-33-25)17-18-5-3-9-28-15-18/h1-10,13-16H,11-12,17H2,(H,30,32).
What are the key properties of 6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134807646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).