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

C23H17FN6O4 — CID 59462302

IUPAC7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5cccc(F)c5)c[nH]c34)cc2N1
InChIInChI=1S/C23H17FN6O4/c24-14-3-1-2-13(7-14)22(32)30-16-9-25-20-19(16)27-11-28-21(20)23(33)26-8-12-4-5-17-15(6-12)29-18(31)10-34-17/h1-7,9,11,25H,8,10H2,(H,26,33)(H,29,31)(H,30,32)
InChIKeyFRKJRTFVSVEHST-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.61
Rot. Bonds5

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

7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59462302) has the molecular formula C23H17FN6O4 and a molecular weight of 460.43 g/mol. Its IUPAC name is 7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59462302
Molecular FormulaC23H17FN6O4
Molecular Weight460.43 g/mol
Exact Mass460.13
IUPAC Name7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5cccc(F)c5)c[nH]c34)cc2N1
InChIInChI=1S/C23H17FN6O4/c24-14-3-1-2-13(7-14)22(32)30-16-9-25-20-19(16)27-11-28-21(20)23(33)26-8-12-4-5-17-15(6-12)29-18(31)10-34-17/h1-7,9,11,25H,8,10H2,(H,26,33)(H,29,31)(H,30,32)
InChIKeyFRKJRTFVSVEHST-UHFFFAOYSA-N
XLogP2.61
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59462302) is 7-[(3-fluorobenzoyl)amino]-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-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5cccc(F)c5)c[nH]c34)cc2N1.
What is the InChIKey of 7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is FRKJRTFVSVEHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O4/c24-14-3-1-2-13(7-14)22(32)30-16-9-25-20-19(16)27-11-28-21(20)23(33)26-8-12-4-5-17-15(6-12)29-18(31)10-34-17/h1-7,9,11,25H,8,10H2,(H,26,33)(H,29,31)(H,30,32).
What are the key properties of 7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 460.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59462302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).