3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide

C30H35FN4O6S — CID 54636867

IUPAC3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide
SMILESCO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C
InChIInChI=1S/C30H35FN4O6S/c1-20-17-35(29(36)13-22-7-6-12-32-16-22)21(2)19-41-27-15-24(33-42(38,39)25-9-5-8-23(31)14-25)10-11-26(27)30(37)34(3)18-28(20)40-4/h5-12,14-16,20-21,28,33H,13,17-19H2,1-4H3/t20-,21-,28-/m1/s1
InChIKeyFBBSWSFOCYINSV-UMQWNRPGSA-N
MW598.70 g/mol
LogP3.60
Rot. Bonds6

About 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide

3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide (PubChem CID 54636867) has the molecular formula C30H35FN4O6S and a molecular weight of 598.70 g/mol. Its IUPAC name is 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide
PubChem CID54636867
Molecular FormulaC30H35FN4O6S
Molecular Weight598.70 g/mol
Exact Mass598.23
IUPAC Name3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide
SMILESCO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C
InChIInChI=1S/C30H35FN4O6S/c1-20-17-35(29(36)13-22-7-6-12-32-16-22)21(2)19-41-27-15-24(33-42(38,39)25-9-5-8-23(31)14-25)10-11-26(27)30(37)34(3)18-28(20)40-4/h5-12,14-16,20-21,28,33H,13,17-19H2,1-4H3/t20-,21-,28-/m1/s1
InChIKeyFBBSWSFOCYINSV-UMQWNRPGSA-N
XLogP3.60
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide 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 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide (CID 54636867) is 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide is CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C.
What is the InChIKey of 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide?
The InChIKey is FBBSWSFOCYINSV-UMQWNRPGSA-N. The full InChI is InChI=1S/C30H35FN4O6S/c1-20-17-35(29(36)13-22-7-6-12-32-16-22)21(2)19-41-27-15-24(33-42(38,39)25-9-5-8-23(31)14-25)10-11-26(27)30(37)34(3)18-28(20)40-4/h5-12,14-16,20-21,28,33H,13,17-19H2,1-4H3/t20-,21-,28-/m1/s1.
What are the key properties of 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide?
3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide has a molecular weight of 598.70 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide is sourced from PubChem (CID 54636867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).