7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one

C51H37FIN3O4 — CID 123227052

About 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one

7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one (PubChem CID 123227052) has the molecular formula C51H37FIN3O4 and a molecular weight of 901.78 g/mol. Its IUPAC name is 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one.

Molecular Properties

• Compound Name: 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one
• PubChem CID: 123227052
• Molecular Formula: C51H37FIN3O4
• Molecular Weight: 901.78 g/mol
• Exact Mass: 901.18
• IUPAC Name: 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one
• SMILES: NC1(c2ccc(-c3c(-c4ccccc4)oc4ccc(F)c(C5(c6ccc(-c7c(-c8ccccc8)oc8c(ccc9c(I)[nH]nc98)c7=O)cc6)CCC5)c4c3=O)cc2)CCC1
• InChI: InChI=1S/C51H37FIN3O4/c52-37-23-24-38-41(45(58)40(46(59-38)31-9-3-1-4-10-31)30-15-19-34(20-16-30)51(54)27-8-28-51)42(37)50(25-7-26-50)33-17-13-29(14-18-33)39-44(57)36-22-21-35-43(55-56-49(35)53)48(36)60-47(39)32-11-5-2-6-12-32/h1-6,9-24H,7-8,25-28,54H2,(H,55,56)
• InChIKey: XPMNGDHRRNGMBP-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 115.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.78
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one?

The IUPAC name of 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one (CID 123227052) is 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one.

What is the SMILES notation for 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one?

The canonical SMILES for 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one is NC1(c2ccc(-c3c(-c4ccccc4)oc4ccc(F)c(C5(c6ccc(-c7c(-c8ccccc8)oc8c(ccc9c(I)[nH]nc98)c7=O)cc6)CCC5)c4c3=O)cc2)CCC1.

What is the InChIKey of 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one?

The InChIKey is XPMNGDHRRNGMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37FIN3O4/c52-37-23-24-38-41(45(58)40(46(59-38)31-9-3-1-4-10-31)30-15-19-34(20-16-30)51(54)27-8-28-51)42(37)50(25-7-26-50)33-17-13-29(14-18-33)39-44(57)36-22-21-35-43(55-56-49(35)53)48(36)60-47(39)32-11-5-2-6-12-32/h1-6,9-24H,7-8,25-28,54H2,(H,55,56).

What are the key properties of 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one?

7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one has a molecular weight of 901.78 g/mol, XLogP of 12.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one is sourced from PubChem (CID 123227052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).