(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C20H15N5O4 — CID 2539361

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C20H15N5O4/c26-18-14-8-7-12(10-16(14)21-17-6-3-9-24(17)18)20(28)29-11-25-19(27)13-4-1-2-5-15(13)22-23-25/h1-2,4-5,7-8,10H,3,6,9,11H2
InChIKeyRWDHVMWVEPBMBF-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.26
Rot. Bonds3

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 2539361) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID2539361
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C20H15N5O4/c26-18-14-8-7-12(10-16(14)21-17-6-3-9-24(17)18)20(28)29-11-25-19(27)13-4-1-2-5-15(13)22-23-25/h1-2,4-5,7-8,10H,3,6,9,11H2
InChIKeyRWDHVMWVEPBMBF-UHFFFAOYSA-N
XLogP1.26
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
(2-methylphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525977
2-methylpropyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9362949
(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 27717310
[2-(2-chlorophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525860
(2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525817
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525844
(3,4-dimethoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9096994
2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525997
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9475876
[2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539308
2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647097

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 2539361) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is O=C(OCn1nnc2ccccc2c1=O)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is RWDHVMWVEPBMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4/c26-18-14-8-7-12(10-16(14)21-17-6-3-9-24(17)18)20(28)29-11-25-19(27)13-4-1-2-5-15(13)22-23-25/h1-2,4-5,7-8,10H,3,6,9,11H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 2539361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).