7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one

C26H20IN3O2 — CID 51030518

IUPAC7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one
SMILESNC1(c2ccc(-c3c(-c4ccccc4)oc4c(ccc5c(I)[nH]nc54)c3=O)cc2)CCC1
InChIInChI=1S/C26H20IN3O2/c27-25-18-11-12-19-22(31)20(15-7-9-17(10-8-15)26(28)13-4-14-26)23(16-5-2-1-3-6-16)32-24(19)21(18)29-30-25/h1-3,5-12H,4,13-14,28H2,(H,29,30)
InChIKeyQETFPWUQPLHAIX-UHFFFAOYSA-N
MW533.37 g/mol
LogP5.95
Rot. Bonds3

About 7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one

7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one (PubChem CID 51030518) has the molecular formula C26H20IN3O2 and a molecular weight of 533.37 g/mol. Its IUPAC name is 7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one.

Molecular Properties

Compound Name7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one
PubChem CID51030518
Molecular FormulaC26H20IN3O2
Molecular Weight533.37 g/mol
Exact Mass533.06
IUPAC Name7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one
SMILESNC1(c2ccc(-c3c(-c4ccccc4)oc4c(ccc5c(I)[nH]nc54)c3=O)cc2)CCC1
InChIInChI=1S/C26H20IN3O2/c27-25-18-11-12-19-22(31)20(15-7-9-17(10-8-15)26(28)13-4-14-26)23(16-5-2-1-3-6-16)32-24(19)21(18)29-30-25/h1-3,5-12H,4,13-14,28H2,(H,29,30)
InChIKeyQETFPWUQPLHAIX-UHFFFAOYSA-N
XLogP5.95
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.37
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one?
The IUPAC name of 7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one (CID 51030518) is 7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one.
What is the SMILES notation for 7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one?
The canonical SMILES for 7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one is NC1(c2ccc(-c3c(-c4ccccc4)oc4c(ccc5c(I)[nH]nc54)c3=O)cc2)CCC1.
What is the InChIKey of 7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one?
The InChIKey is QETFPWUQPLHAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20IN3O2/c27-25-18-11-12-19-22(31)20(15-7-9-17(10-8-15)26(28)13-4-14-26)23(16-5-2-1-3-6-16)32-24(19)21(18)29-30-25/h1-3,5-12H,4,13-14,28H2,(H,29,30).
What are the key properties of 7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one?
7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one has a molecular weight of 533.37 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one is sourced from PubChem (CID 51030518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).