(3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C33H36F2N4O3 — CID 165070546

About (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 165070546) has the molecular formula C33H36F2N4O3 and a molecular weight of 574.67 g/mol. Its IUPAC name is (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 165070546
• Molecular Formula: C33H36F2N4O3
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.28
• IUPAC Name: (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: Cc1ccc(NC(=O)N2C[C@@H](O)[C@@H](O)CN3[C@H](CN(C)C)[C@H](c4ccc(C#Cc5cccc(F)c5F)cc4)[C@@H]3C2)cc1
• InChI: InChI=1S/C33H36F2N4O3/c1-21-7-15-25(16-8-21)36-33(42)38-18-28-31(27(17-37(2)3)39(28)20-30(41)29(40)19-38)23-12-9-22(10-13-23)11-14-24-5-4-6-26(34)32(24)35/h4-10,12-13,15-16,27-31,40-41H,17-20H2,1-3H3,(H,36,42)/t27-,28+,29-,30+,31+/m1/s1
• InChIKey: VJMBSQMRSNTSJW-WUWJBHAQSA-N
• XLogP: 3.64
• TPSA: 79.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 165070546) is (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is Cc1ccc(NC(=O)N2C[C@@H](O)[C@@H](O)CN3[C@H](CN(C)C)[C@H](c4ccc(C#Cc5cccc(F)c5F)cc4)[C@@H]3C2)cc1.

What is the InChIKey of (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is VJMBSQMRSNTSJW-WUWJBHAQSA-N. The full InChI is InChI=1S/C33H36F2N4O3/c1-21-7-15-25(16-8-21)36-33(42)38-18-28-31(27(17-37(2)3)39(28)20-30(41)29(40)19-38)23-12-9-22(10-13-23)11-14-24-5-4-6-26(34)32(24)35/h4-10,12-13,15-16,27-31,40-41H,17-20H2,1-3H3,(H,36,42)/t27-,28+,29-,30+,31+/m1/s1.

What are the key properties of (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 574.67 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 165070546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).