(8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C30H30FN3O2 — CID 54668954

IUPAC(8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1
InChIInChI=1S/C30H30FN3O2/c31-25-9-6-10-26(19-25)32-30(36)33-17-4-5-18-34-27(20-33)29(28(34)21-35)24-15-13-23(14-16-24)12-11-22-7-2-1-3-8-22/h1-3,6-10,13-16,19,27-29,35H,4-5,17-18,20-21H2,(H,32,36)/t27-,28+,29+/m0/s1
InChIKeyJPEXCUQWYOSJCT-ZGIBFIJWSA-N
MW483.59 g/mol
LogP4.68
Rot. Bonds3

About (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54668954) has the molecular formula C30H30FN3O2 and a molecular weight of 483.59 g/mol. Its IUPAC name is (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID54668954
Molecular FormulaC30H30FN3O2
Molecular Weight483.59 g/mol
Exact Mass483.23
IUPAC Name(8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1
InChIInChI=1S/C30H30FN3O2/c31-25-9-6-10-26(19-25)32-30(36)33-17-4-5-18-34-27(20-33)29(28(34)21-35)24-15-13-23(14-16-24)12-11-22-7-2-1-3-8-22/h1-3,6-10,13-16,19,27-29,35H,4-5,17-18,20-21H2,(H,32,36)/t27-,28+,29+/m0/s1
InChIKeyJPEXCUQWYOSJCT-ZGIBFIJWSA-N
XLogP4.68
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54668954) is (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1.
What is the InChIKey of (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is JPEXCUQWYOSJCT-ZGIBFIJWSA-N. The full InChI is InChI=1S/C30H30FN3O2/c31-25-9-6-10-26(19-25)32-30(36)33-17-4-5-18-34-27(20-33)29(28(34)21-35)24-15-13-23(14-16-24)12-11-22-7-2-1-3-8-22/h1-3,6-10,13-16,19,27-29,35H,4-5,17-18,20-21H2,(H,32,36)/t27-,28+,29+/m0/s1.
What are the key properties of (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54668954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).