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

C35H40F2N4O4 — CID 149275526

IUPAC(3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@H](O)[C@@H](O)CN3[C@H](CN(C)C(C)C)[C@H](c4ccc(C#Cc5cccc(F)c5F)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C35H40F2N4O4/c1-22(2)39(3)18-29-33(24-11-8-23(9-12-24)10-13-25-6-5-7-28(36)34(25)37)30-19-40(20-31(42)32(43)21-41(29)30)35(44)38-26-14-16-27(45-4)17-15-26/h5-9,11-12,14-17,22,29-33,42-43H,18-21H2,1-4H3,(H,38,44)/t29-,30+,31-,32+,33+/m1/s1
InChIKeyXRXPKDGOZISSIZ-LNALEXQMSA-N
MW618.73 g/mol
LogP4.12
Rot. Bonds6

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

(3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 149275526) has the molecular formula C35H40F2N4O4 and a molecular weight of 618.73 g/mol. Its IUPAC name is (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-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]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID149275526
Molecular FormulaC35H40F2N4O4
Molecular Weight618.73 g/mol
Exact Mass618.30
IUPAC Name(3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@H](O)[C@@H](O)CN3[C@H](CN(C)C(C)C)[C@H](c4ccc(C#Cc5cccc(F)c5F)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C35H40F2N4O4/c1-22(2)39(3)18-29-33(24-11-8-23(9-12-24)10-13-25-6-5-7-28(36)34(25)37)30-19-40(20-31(42)32(43)21-41(29)30)35(44)38-26-14-16-27(45-4)17-15-26/h5-9,11-12,14-17,22,29-33,42-43H,18-21H2,1-4H3,(H,38,44)/t29-,30+,31-,32+,33+/m1/s1
InChIKeyXRXPKDGOZISSIZ-LNALEXQMSA-N
XLogP4.12
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-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]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 149275526) is (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-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]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-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]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(NC(=O)N2C[C@@H](O)[C@@H](O)CN3[C@H](CN(C)C(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]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is XRXPKDGOZISSIZ-LNALEXQMSA-N. The full InChI is InChI=1S/C35H40F2N4O4/c1-22(2)39(3)18-29-33(24-11-8-23(9-12-24)10-13-25-6-5-7-28(36)34(25)37)30-19-40(20-31(42)32(43)21-41(29)30)35(44)38-26-14-16-27(45-4)17-15-26/h5-9,11-12,14-17,22,29-33,42-43H,18-21H2,1-4H3,(H,38,44)/t29-,30+,31-,32+,33+/m1/s1.
What are the key properties of (3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 618.73 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 149275526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).