7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C28H24FN7O4 — CID 59802135

IUPAC7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)N5C[C@H]6C[C@@H]5CN6c5ccc(F)cc5)c[nH]c34)cc2N1
InChIInChI=1S/C28H24FN7O4/c29-16-2-4-17(5-3-16)35-11-19-8-18(35)12-36(19)28(39)20-10-30-25-24(20)32-14-33-26(25)27(38)31-9-15-1-6-22-21(7-15)34-23(37)13-40-22/h1-7,10,14,18-19,30H,8-9,11-13H2,(H,31,38)(H,34,37)/t18-,19-/m1/s1
InChIKeyXVPHOYXHVSXMDW-RTBURBONSA-N
MW541.54 g/mol
LogP2.46
Rot. Bonds5

About 7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59802135) has the molecular formula C28H24FN7O4 and a molecular weight of 541.54 g/mol. Its IUPAC name is 7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59802135
Molecular FormulaC28H24FN7O4
Molecular Weight541.54 g/mol
Exact Mass541.19
IUPAC Name7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)N5C[C@H]6C[C@@H]5CN6c5ccc(F)cc5)c[nH]c34)cc2N1
InChIInChI=1S/C28H24FN7O4/c29-16-2-4-17(5-3-16)35-11-19-8-18(35)12-36(19)28(39)20-10-30-25-24(20)32-14-33-26(25)27(38)31-9-15-1-6-22-21(7-15)34-23(37)13-40-22/h1-7,10,14,18-19,30H,8-9,11-13H2,(H,31,38)(H,34,37)/t18-,19-/m1/s1
InChIKeyXVPHOYXHVSXMDW-RTBURBONSA-N
XLogP2.46
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.54
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-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-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-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-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59802135) is 7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-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-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-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-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)N5C[C@H]6C[C@@H]5CN6c5ccc(F)cc5)c[nH]c34)cc2N1.
What is the InChIKey of 7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is XVPHOYXHVSXMDW-RTBURBONSA-N. The full InChI is InChI=1S/C28H24FN7O4/c29-16-2-4-17(5-3-16)35-11-19-8-18(35)12-36(19)28(39)20-10-30-25-24(20)32-14-33-26(25)27(38)31-9-15-1-6-22-21(7-15)34-23(37)13-40-22/h1-7,10,14,18-19,30H,8-9,11-13H2,(H,31,38)(H,34,37)/t18-,19-/m1/s1.
What are the key properties of 7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-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 541.54 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,4R)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-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 59802135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).