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

C30H25FN8O5 — CID 59802012

IUPAC7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-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)N5CCC(c6nnc(-c7ccc(F)cc7)o6)CC5)c[nH]c34)cc2N1
InChIInChI=1S/C30H25FN8O5/c31-19-4-2-17(3-5-19)28-37-38-29(44-28)18-7-9-39(10-8-18)30(42)20-13-32-25-24(20)34-15-35-26(25)27(41)33-12-16-1-6-22-21(11-16)36-23(40)14-43-22/h1-6,11,13,15,18,32H,7-10,12,14H2,(H,33,41)(H,36,40)
InChIKeyCDIPUVLOUFBQPY-UHFFFAOYSA-N
MW596.58 g/mol
LogP3.43
Rot. Bonds6

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

7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59802012) has the molecular formula C30H25FN8O5 and a molecular weight of 596.58 g/mol. Its IUPAC name is 7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59802012
Molecular FormulaC30H25FN8O5
Molecular Weight596.58 g/mol
Exact Mass596.19
IUPAC Name7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-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)N5CCC(c6nnc(-c7ccc(F)cc7)o6)CC5)c[nH]c34)cc2N1
InChIInChI=1S/C30H25FN8O5/c31-19-4-2-17(3-5-19)28-37-38-29(44-28)18-7-9-39(10-8-18)30(42)20-13-32-25-24(20)34-15-35-26(25)27(41)33-12-16-1-6-22-21(11-16)36-23(40)14-43-22/h1-6,11,13,15,18,32H,7-10,12,14H2,(H,33,41)(H,36,40)
InChIKeyCDIPUVLOUFBQPY-UHFFFAOYSA-N
XLogP3.43
TPSA168.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.58
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59802012) is 7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-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-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-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)N5CCC(c6nnc(-c7ccc(F)cc7)o6)CC5)c[nH]c34)cc2N1.
What is the InChIKey of 7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is CDIPUVLOUFBQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8O5/c31-19-4-2-17(3-5-19)28-37-38-29(44-28)18-7-9-39(10-8-18)30(42)20-13-32-25-24(20)34-15-35-26(25)27(41)33-12-16-1-6-22-21(11-16)36-23(40)14-43-22/h1-6,11,13,15,18,32H,7-10,12,14H2,(H,33,41)(H,36,40).
What are the key properties of 7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 596.58 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59802012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).