2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide

C22H20ClN3O4 — CID 51117487

IUPAC2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(/C=C2/CCn3c2nc2cc(Cl)ccc2c3=O)cc1OC
InChIInChI=1S/C22H20ClN3O4/c1-24-20(27)12-30-18-6-3-13(10-19(18)29-2)9-14-7-8-26-21(14)25-17-11-15(23)4-5-16(17)22(26)28/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,27)/b14-9-
InChIKeyRKACOHSFKCAIET-ZROIWOOFSA-N
MW425.87 g/mol
LogP3.13
Rot. Bonds5

About 2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide

2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide (PubChem CID 51117487) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide
PubChem CID51117487
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(/C=C2/CCn3c2nc2cc(Cl)ccc2c3=O)cc1OC
InChIInChI=1S/C22H20ClN3O4/c1-24-20(27)12-30-18-6-3-13(10-19(18)29-2)9-14-7-8-26-21(14)25-17-11-15(23)4-5-16(17)22(26)28/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,27)/b14-9-
InChIKeyRKACOHSFKCAIET-ZROIWOOFSA-N
XLogP3.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide with MolForge

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Related Compounds

2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 18081509
(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813530
7-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54309252
(3E)-6-chloro-3-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 135734008
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334
(3E)-3-[(3-methoxy-4-propoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 27102422
(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 20849991
6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4795679
methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 9033519
(3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6214814
(3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6214819
(3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7076654

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide (CID 51117487) is 2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide is CNC(=O)COc1ccc(/C=C2/CCn3c2nc2cc(Cl)ccc2c3=O)cc1OC.
What is the InChIKey of 2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide?
The InChIKey is RKACOHSFKCAIET-ZROIWOOFSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-24-20(27)12-30-18-6-3-13(10-19(18)29-2)9-14-7-8-26-21(14)25-17-11-15(23)4-5-16(17)22(26)28/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,27)/b14-9-.
What are the key properties of 2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide?
2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide has a molecular weight of 425.87 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide is sourced from PubChem (CID 51117487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).