(2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H17Cl2N3O3 — CID 31751973

IUPAC(2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cc2c(Cl)cc(C)nc2Cl)c2ccccc2O1
InChIInChI=1S/C18H17Cl2N3O3/c1-10-7-12(19)11(17(20)22-10)8-16(24)23-9-15(18(25)21-2)26-14-6-4-3-5-13(14)23/h3-7,15H,8-9H2,1-2H3,(H,21,25)/t15-/m0/s1
InChIKeyAVXWXGKEETYZDR-HNNXBMFYSA-N
MW394.26 g/mol
LogP2.78
Rot. Bonds3

About (2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 31751973) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is (2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID31751973
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name(2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cc2c(Cl)cc(C)nc2Cl)c2ccccc2O1
InChIInChI=1S/C18H17Cl2N3O3/c1-10-7-12(19)11(17(20)22-10)8-16(24)23-9-15(18(25)21-2)26-14-6-4-3-5-13(14)23/h3-7,15H,8-9H2,1-2H3,(H,21,25)/t15-/m0/s1
InChIKeyAVXWXGKEETYZDR-HNNXBMFYSA-N
XLogP2.78
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24509561
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
4-[2-(2,5-dimethylphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 146085120
(2R)-4-[2-(2-chloro-5-methylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945811
[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 51467546
(2R)-4-[2-(2-methoxy-5-methylphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946882
(2S)-4-[3-[(2-chlorobenzoyl)amino]propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945451
(2S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945313
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
4-[2-(3-chlorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46570720

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 31751973) is (2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)Cc2c(Cl)cc(C)nc2Cl)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AVXWXGKEETYZDR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-10-7-12(19)11(17(20)22-10)8-16(24)23-9-15(18(25)21-2)26-14-6-4-3-5-13(14)23/h3-7,15H,8-9H2,1-2H3,(H,21,25)/t15-/m0/s1.
What are the key properties of (2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 394.26 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 31751973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).