N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C21H33FN2O6S — CID 169247041

IUPACN-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESO=C(N[C@@H]1C/C=C\CC(F)CSC2OC1C(O)C(O)C2O)C1NCC2CCCCOC21
InChIInChI=1S/C21H33FN2O6S/c22-12-6-1-2-7-13(19-16(26)15(25)17(27)21(30-19)31-10-12)24-20(28)14-18-11(9-23-14)5-3-4-8-29-18/h1-2,11-19,21,23,25-27H,3-10H2,(H,24,28)/b2-1-/t11?,12?,13-,14?,15?,16?,17?,18?,19?,21?/m1/s1
InChIKeyGZTWZCYFMCONJY-KJVLWOAVSA-N
MW460.57 g/mol
LogP-0.14
Rot. Bonds2

About N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 169247041) has the molecular formula C21H33FN2O6S and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound NameN-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID169247041
Molecular FormulaC21H33FN2O6S
Molecular Weight460.57 g/mol
Exact Mass460.20
IUPAC NameN-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESO=C(N[C@@H]1C/C=C\CC(F)CSC2OC1C(O)C(O)C2O)C1NCC2CCCCOC21
InChIInChI=1S/C21H33FN2O6S/c22-12-6-1-2-7-13(19-16(26)15(25)17(27)21(30-19)31-10-12)24-20(28)14-18-11(9-23-14)5-3-4-8-29-18/h1-2,11-19,21,23,25-27H,3-10H2,(H,24,28)/b2-1-/t11?,12?,13-,14?,15?,16?,17?,18?,19?,21?/m1/s1
InChIKeyGZTWZCYFMCONJY-KJVLWOAVSA-N
XLogP-0.14
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-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 N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 169247041) is N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is O=C(N[C@@H]1C/C=C\CC(F)CSC2OC1C(O)C(O)C2O)C1NCC2CCCCOC21.
What is the InChIKey of N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is GZTWZCYFMCONJY-KJVLWOAVSA-N. The full InChI is InChI=1S/C21H33FN2O6S/c22-12-6-1-2-7-13(19-16(26)15(25)17(27)21(30-19)31-10-12)24-20(28)14-18-11(9-23-14)5-3-4-8-29-18/h1-2,11-19,21,23,25-27H,3-10H2,(H,24,28)/b2-1-/t11?,12?,13-,14?,15?,16?,17?,18?,19?,21?/m1/s1.
What are the key properties of N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 460.57 g/mol, XLogP of -0.14, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6Z,9R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 169247041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).