N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide

C21H21N3O4 — CID 91907429

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCN1c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2C(=O)N2CCCC21
InChIInChI=1S/C21H21N3O4/c1-23-16-11-13(4-6-15(16)21(26)24-8-2-3-19(23)24)20(25)22-14-5-7-17-18(12-14)28-10-9-27-17/h4-7,11-12,19H,2-3,8-10H2,1H3,(H,22,25)
InChIKeyOKHZYISOCSRJSD-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.72
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 91907429) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID91907429
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCN1c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2C(=O)N2CCCC21
InChIInChI=1S/C21H21N3O4/c1-23-16-11-13(4-6-15(16)21(26)24-8-2-3-19(23)24)20(25)22-14-5-7-17-18(12-14)28-10-9-27-17/h4-7,11-12,19H,2-3,8-10H2,1H3,(H,22,25)
InChIKeyOKHZYISOCSRJSD-UHFFFAOYSA-N
XLogP2.72
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (CID 91907429) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is CN1c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2C(=O)N2CCCC21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is OKHZYISOCSRJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-23-16-11-13(4-6-15(16)21(26)24-8-2-3-19(23)24)20(25)22-14-5-7-17-18(12-14)28-10-9-27-17/h4-7,11-12,19H,2-3,8-10H2,1H3,(H,22,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 91907429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).