7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C25H19FN6O4 — CID 59801985

IUPAC7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESC1C2=C(CN1C(=O)C3=CNC4=C3N=CN=C4C(=O)NCC5=CC6=C(C=C5)OCC(=O)N6)C=C(C=C2)F
InChIInChI=1S/C25H19FN6O4/c26-16-3-2-14-9-32(10-15(14)6-16)25(35)17-8-27-22-21(17)29-12-30-23(22)24(34)28-7-13-1-4-19-18(5-13)31-20(33)11-36-19/h1-6,8,12,27H,7,9-11H2,(H,28,34)(H,31,33)
InChIKeyKRDKKJXLMFJIRZ-UHFFFAOYSA-N
MW486.50 g/mol
LogP1.10
Rot. Bonds4

About 7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59801985) has the molecular formula C25H19FN6O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is 7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59801985
Molecular FormulaC25H19FN6O4
Molecular Weight486.50 g/mol
Exact Mass486.15
IUPAC Name7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESC1C2=C(CN1C(=O)C3=CNC4=C3N=CN=C4C(=O)NCC5=CC6=C(C=C5)OCC(=O)N6)C=C(C=C2)F
InChIInChI=1S/C25H19FN6O4/c26-16-3-2-14-9-32(10-15(14)6-16)25(35)17-8-27-22-21(17)29-12-30-23(22)24(34)28-7-13-1-4-19-18(5-13)31-20(33)11-36-19/h1-6,8,12,27H,7,9-11H2,(H,28,34)(H,31,33)
InChIKeyKRDKKJXLMFJIRZ-UHFFFAOYSA-N
XLogP1.10
TPSA129.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity877

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59801985) is 7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is C1C2=C(CN1C(=O)C3=CNC4=C3N=CN=C4C(=O)NCC5=CC6=C(C=C5)OCC(=O)N6)C=C(C=C2)F.
What is the InChIKey of 7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is KRDKKJXLMFJIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O4/c26-16-3-2-14-9-32(10-15(14)6-16)25(35)17-8-27-22-21(17)29-12-30-23(22)24(34)28-7-13-1-4-19-18(5-13)31-20(33)11-36-19/h1-6,8,12,27H,7,9-11H2,(H,28,34)(H,31,33).
What are the key properties of 7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59801985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).