(2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H22N4O4 — CID 9088783

IUPAC(2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)c2ccccc2O1
InChIInChI=1S/C22H22N4O4/c1-2-11-23-22(29)20-13-25(17-9-5-6-10-19(17)30-20)21(28)14-26-16-8-4-3-7-15(16)18(27)12-24-26/h3-10,12,20H,2,11,13-14H2,1H3,(H,23,29)/t20-/m0/s1
InChIKeyHKIRZGVUGWQVBG-FQEVSTJZSA-N
MW406.44 g/mol
LogP1.72
Rot. Bonds5

About (2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9088783) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9088783
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)c2ccccc2O1
InChIInChI=1S/C22H22N4O4/c1-2-11-23-22(29)20-13-25(17-9-5-6-10-19(17)30-20)21(28)14-26-16-8-4-3-7-15(16)18(27)12-24-26/h3-10,12,20H,2,11,13-14H2,1H3,(H,23,29)/t20-/m0/s1
InChIKeyHKIRZGVUGWQVBG-FQEVSTJZSA-N
XLogP1.72
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(2S)-4-(2-phenylsulfanylacetyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101031
(2R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109044
(2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101163
tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
(2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39911811
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41292868
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
(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
(2R)-4-(4-fluorobenzoyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101326
(2S)-4-(5-acetylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9088789

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9088783) is (2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HKIRZGVUGWQVBG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-2-11-23-22(29)20-13-25(17-9-5-6-10-19(17)30-20)21(28)14-26-16-8-4-3-7-15(16)18(27)12-24-26/h3-10,12,20H,2,11,13-14H2,1H3,(H,23,29)/t20-/m0/s1.
What are the key properties of (2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9088783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).