(3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C23H21F3N4O4 — CID 23628017

IUPAC(3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(N2c3cccc(C(=O)Nc4ccc(OCC(F)(F)F)nc4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C23H21F3N4O4/c1-14-5-7-19(27-9-14)30-16(11-31)12-33-21-17(3-2-4-18(21)30)22(32)29-15-6-8-20(28-10-15)34-13-23(24,25)26/h2-10,16,31H,11-13H2,1H3,(H,29,32)/t16-/m0/s1
InChIKeyQZUCKCLSVBFSOS-INIZCTEOSA-N
MW474.44 g/mol
LogP3.87
Rot. Bonds6

About (3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

(3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 23628017) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID23628017
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name(3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(N2c3cccc(C(=O)Nc4ccc(OCC(F)(F)F)nc4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C23H21F3N4O4/c1-14-5-7-19(27-9-14)30-16(11-31)12-33-21-17(3-2-4-18(21)30)22(32)29-15-6-8-20(28-10-15)34-13-23(24,25)26/h2-10,16,31H,11-13H2,1H3,(H,29,32)/t16-/m0/s1
InChIKeyQZUCKCLSVBFSOS-INIZCTEOSA-N
XLogP3.87
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of (3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 23628017) is (3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for (3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1ccc(N2c3cccc(C(=O)Nc4ccc(OCC(F)(F)F)nc4)c3OC[C@@H]2CO)nc1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is QZUCKCLSVBFSOS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-14-5-7-19(27-9-14)30-16(11-31)12-33-21-17(3-2-4-18(21)30)22(32)29-15-6-8-20(28-10-15)34-13-23(24,25)26/h2-10,16,31H,11-13H2,1H3,(H,29,32)/t16-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
(3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 23628017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).