(4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

C31H33Br4FN4O7 — CID 162676768

IUPAC(4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
SMILESCOC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN(C)C(=O)NCCc3ccc(F)cc3)cc1Br)[C@H]2O
InChIInChI=1S/C31H33Br4FN4O7/c1-40(30(43)38-11-8-18-4-6-20(36)7-5-18)12-9-19-14-21(32)27(22(33)15-19)45-13-3-10-37-29(42)25-28(41)31(47-39-25)16-23(34)26(44-2)24(35)17-46-31/h4-7,14-15,17,28,41H,3,8-13,16H2,1-2H3,(H,37,42)(H,38,43)/t28-,31-/m1/s1
InChIKeyFQMPFBIXPAQTRE-GRKNLSHJSA-N
MW912.24 g/mol
LogP6.02
Rot. Bonds13

About (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

(4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide (PubChem CID 162676768) has the molecular formula C31H33Br4FN4O7 and a molecular weight of 912.24 g/mol. Its IUPAC name is (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide.

Molecular Properties

Compound Name(4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
PubChem CID162676768
Molecular FormulaC31H33Br4FN4O7
Molecular Weight912.24 g/mol
Exact Mass907.91
IUPAC Name(4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
SMILESCOC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN(C)C(=O)NCCc3ccc(F)cc3)cc1Br)[C@H]2O
InChIInChI=1S/C31H33Br4FN4O7/c1-40(30(43)38-11-8-18-4-6-20(36)7-5-18)12-9-19-14-21(32)27(22(33)15-19)45-13-3-10-37-29(42)25-28(41)31(47-39-25)16-23(34)26(44-2)24(35)17-46-31/h4-7,14-15,17,28,41H,3,8-13,16H2,1-2H3,(H,37,42)(H,38,43)/t28-,31-/m1/s1
InChIKeyFQMPFBIXPAQTRE-GRKNLSHJSA-N
XLogP6.02
TPSA130.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.24
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?
The IUPAC name of (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide (CID 162676768) is (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide.
What is the SMILES notation for (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?
The canonical SMILES for (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide is COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN(C)C(=O)NCCc3ccc(F)cc3)cc1Br)[C@H]2O.
What is the InChIKey of (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?
The InChIKey is FQMPFBIXPAQTRE-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H33Br4FN4O7/c1-40(30(43)38-11-8-18-4-6-20(36)7-5-18)12-9-19-14-21(32)27(22(33)15-19)45-13-3-10-37-29(42)25-28(41)31(47-39-25)16-23(34)26(44-2)24(35)17-46-31/h4-7,14-15,17,28,41H,3,8-13,16H2,1-2H3,(H,37,42)(H,38,43)/t28-,31-/m1/s1.
What are the key properties of (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?
(4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide has a molecular weight of 912.24 g/mol, XLogP of 6.02, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[2-(4-fluorophenyl)ethylcarbamoyl-methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide is sourced from PubChem (CID 162676768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).