7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H25IN6O4 — CID 143588511

IUPAC7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=IC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCC2=CC3=C(CC2)OCC(=O)N3)nc2ccnn12
InChIInChI=1S/C27H25IN6O4/c1-28-27-21-18-22(27)20-23(27)19(21)26(18,20)10-30-25(37)14-7-13(32-16-4-5-31-34(14)16)24(36)29-8-11-2-3-15-12(6-11)33-17(35)9-38-15/h4-7,18-23H,1-3,8-10H2,(H,29,36)(H,30,37)(H,33,35)
InChIKeyFVMUHWATQFEMPK-UHFFFAOYSA-N
MW624.44 g/mol
LogP1.16
Rot. Bonds7

About 7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143588511) has the molecular formula C27H25IN6O4 and a molecular weight of 624.44 g/mol. Its IUPAC name is 7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID143588511
Molecular FormulaC27H25IN6O4
Molecular Weight624.44 g/mol
Exact Mass624.10
IUPAC Name7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=IC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCC2=CC3=C(CC2)OCC(=O)N3)nc2ccnn12
InChIInChI=1S/C27H25IN6O4/c1-28-27-21-18-22(27)20-23(27)19(21)26(18,20)10-30-25(37)14-7-13(32-16-4-5-31-34(14)16)24(36)29-8-11-2-3-15-12(6-11)33-17(35)9-38-15/h4-7,18-23H,1-3,8-10H2,(H,29,36)(H,30,37)(H,33,35)
InChIKeyFVMUHWATQFEMPK-UHFFFAOYSA-N
XLogP1.16
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.44
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

3-fluoro-5-N-[(3-methoxy-3,4,7,8-tetrahydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587678
5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587749
7-N-(cyclopentylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587538
ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587748
7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588185

Frequently Asked Questions

What is the IUPAC name of 7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 143588511) is 7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C=IC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCC2=CC3=C(CC2)OCC(=O)N3)nc2ccnn12.
What is the InChIKey of 7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is FVMUHWATQFEMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25IN6O4/c1-28-27-21-18-22(27)20-23(27)19(21)26(18,20)10-30-25(37)14-7-13(32-16-4-5-31-34(14)16)24(36)29-8-11-2-3-15-12(6-11)33-17(35)9-38-15/h4-7,18-23H,1-3,8-10H2,(H,29,36)(H,30,37)(H,33,35).
What are the key properties of 7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 624.44 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[4-(methylidene-λ3-iodanyl)cuban-1-yl]methyl]-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143588511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).