(2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H21ClN4O4 — CID 9425302

IUPAC(2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)CNC(=O)c2cc(Cl)ccn2)c2ccccc2O1
InChIInChI=1S/C20H21ClN4O4/c1-2-8-23-20(28)17-12-25(15-5-3-4-6-16(15)29-17)18(26)11-24-19(27)14-10-13(21)7-9-22-14/h3-7,9-10,17H,2,8,11-12H2,1H3,(H,23,28)(H,24,27)/t17-/m1/s1
InChIKeyOPDJHEWUNYEEHI-QGZVFWFLSA-N
MW416.87 g/mol
LogP1.79
Rot. Bonds6

About (2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9425302) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is (2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9425302
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name(2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)CNC(=O)c2cc(Cl)ccn2)c2ccccc2O1
InChIInChI=1S/C20H21ClN4O4/c1-2-8-23-20(28)17-12-25(15-5-3-4-6-16(15)29-17)18(26)11-24-19(27)14-10-13(21)7-9-22-14/h3-7,9-10,17H,2,8,11-12H2,1H3,(H,23,28)(H,24,27)/t17-/m1/s1
InChIKeyOPDJHEWUNYEEHI-QGZVFWFLSA-N
XLogP1.79
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(2R)-4-[2-(2,4-dichlorophenyl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101642
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101598
(2S)-4-(2-phenylsulfanylacetyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101031
(2S)-4-(5-acetylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9088789
(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41292868
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
(2R)-4-(4-fluorobenzoyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101326
tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193
(2R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109044
2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 144994904

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9425302) is (2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@H]1CN(C(=O)CNC(=O)c2cc(Cl)ccn2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OPDJHEWUNYEEHI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-2-8-23-20(28)17-12-25(15-5-3-4-6-16(15)29-17)18(26)11-24-19(27)14-10-13(21)7-9-22-14/h3-7,9-10,17H,2,8,11-12H2,1H3,(H,23,28)(H,24,27)/t17-/m1/s1.
What are the key properties of (2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9425302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).