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

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

(8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667667) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is (8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name	(8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID	54667667
Molecular Formula	C31H32FN3O3
Molecular Weight	513.61 g/mol
Exact Mass	513.24
IUPAC Name	(8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILES	COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5F)C[C@@H]34)cc2)cc1
InChI	InChI=1S/C31H32FN3O3/c1-38-25-16-12-23(13-17-25)9-8-22-10-14-24(15-11-22)30-28-20-34(18-4-5-19-35(28)29(30)21-36)31(37)33-27-7-3-2-6-26(27)32/h2-3,6-7,10-17,28-30,36H,4-5,18-21H2,1H3,(H,33,37)/t28-,29+,30+/m0/s1
InChIKey	KAEMBLIODMKWKM-FRXPANAUSA-N
XLogP	4.69
TPSA	65.04 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667667) is (8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5F)C[C@@H]34)cc2)cc1.

What is the InChIKey of (8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is KAEMBLIODMKWKM-FRXPANAUSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-38-25-16-12-23(13-17-25)9-8-22-10-14-24(15-11-22)30-28-20-34(18-4-5-19-35(28)29(30)21-36)31(37)33-27-7-3-2-6-26(27)32/h2-3,6-7,10-17,28-30,36H,4-5,18-21H2,1H3,(H,33,37)/t28-,29+,30+/m0/s1.

What are the key properties of (8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 513.61 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).