N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

C21H19FN4O3 — CID 24979698

IUPACN-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C21H19FN4O3/c1-25(12-19(27)23-15-5-2-4-14(22)11-15)20(28)13-7-8-16-17(10-13)24-18-6-3-9-26(18)21(16)29/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,23,27)
InChIKeyMVFZJQKVNDJPHT-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.19
Rot. Bonds4

About N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 24979698) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID24979698
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC NameN-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C21H19FN4O3/c1-25(12-19(27)23-15-5-2-4-14(22)11-15)20(28)13-7-8-16-17(10-13)24-18-6-3-9-26(18)21(16)29/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,23,27)
InChIKeyMVFZJQKVNDJPHT-UHFFFAOYSA-N
XLogP2.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (CID 24979698) is N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is MVFZJQKVNDJPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-25(12-19(27)23-15-5-2-4-14(22)11-15)20(28)13-7-8-16-17(10-13)24-18-6-3-9-26(18)21(16)29/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,23,27).
What are the key properties of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 24979698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).