N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C22H20ClN3O3 — CID 134808870

IUPACN-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2cccnc2)COc2ccc(C(=O)Nc3cccc(Cl)c3)cc2N1
InChIInChI=1S/C22H20ClN3O3/c1-22(13-28-18-6-3-9-24-12-18)14-29-20-8-7-15(10-19(20)26-22)21(27)25-17-5-2-4-16(23)11-17/h2-12,26H,13-14H2,1H3,(H,25,27)
InChIKeyBGQZPNZFEFTMDF-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.63
Rot. Bonds5

About N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134808870) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134808870
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC NameN-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2cccnc2)COc2ccc(C(=O)Nc3cccc(Cl)c3)cc2N1
InChIInChI=1S/C22H20ClN3O3/c1-22(13-28-18-6-3-9-24-12-18)14-29-20-8-7-15(10-19(20)26-22)21(27)25-17-5-2-4-16(23)11-17/h2-12,26H,13-14H2,1H3,(H,25,27)
InChIKeyBGQZPNZFEFTMDF-UHFFFAOYSA-N
XLogP4.63
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134808870) is N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(COc2cccnc2)COc2ccc(C(=O)Nc3cccc(Cl)c3)cc2N1.
What is the InChIKey of N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is BGQZPNZFEFTMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-22(13-28-18-6-3-9-24-12-18)14-29-20-8-7-15(10-19(20)26-22)21(27)25-17-5-2-4-16(23)11-17/h2-12,26H,13-14H2,1H3,(H,25,27).
What are the key properties of N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 409.87 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134808870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).