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

C25H28N4O4 — CID 23628016

IUPAC(3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(N2c3cccc(C(=O)Nc4ccc(OC(C)(C)C)nc4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C25H28N4O4/c1-16-8-10-21(26-12-16)29-18(14-30)15-32-23-19(6-5-7-20(23)29)24(31)28-17-9-11-22(27-13-17)33-25(2,3)4/h5-13,18,30H,14-15H2,1-4H3,(H,28,31)/t18-/m0/s1
InChIKeyXKXGGDCATUDJRG-SFHVURJKSA-N
MW448.52 g/mol
LogP4.11
Rot. Bonds5

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

(3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 23628016) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID23628016
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(N2c3cccc(C(=O)Nc4ccc(OC(C)(C)C)nc4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C25H28N4O4/c1-16-8-10-21(26-12-16)29-18(14-30)15-32-23-19(6-5-7-20(23)29)24(31)28-17-9-11-22(27-13-17)33-25(2,3)4/h5-13,18,30H,14-15H2,1-4H3,(H,28,31)/t18-/m0/s1
InChIKeyXKXGGDCATUDJRG-SFHVURJKSA-N
XLogP4.11
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-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

Related Compounds

(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600886
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67372958
methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 67094663
(3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600882
3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67373745
N-(3-ethoxy-4-methylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11625568
3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 76707461
4-(5-methyl-2-pyridinyl)-N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11596544
N-(4-ethoxy-3-fluorophenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11567678
(3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600890
4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67372947
4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600762

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of (3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 23628016) is (3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for (3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1ccc(N2c3cccc(C(=O)Nc4ccc(OC(C)(C)C)nc4)c3OC[C@@H]2CO)nc1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is XKXGGDCATUDJRG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16-8-10-21(26-12-16)29-18(14-30)15-32-23-19(6-5-7-20(23)29)24(31)28-17-9-11-22(27-13-17)33-25(2,3)4/h5-13,18,30H,14-15H2,1-4H3,(H,28,31)/t18-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
(3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 23628016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).