16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione

C31H26FN7O5S — CID 176375599

IUPAC16-(benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione
SMILESCN1C=C(C(=N1)F)C2=C3C4=CC=CC(=C4)COC(=O)NC5CC(C5)N6C7=C3C(=NC=C7N(C6=O)C)N2S(=O)(=O)C8=CC=CC=C8
InChIInChI=1S/C31H26FN7O5S/c1-36-15-22(28(32)35-36)26-24-18-8-6-7-17(11-18)16-44-30(40)34-19-12-20(13-19)38-27-23(37(2)31(38)41)14-33-29(25(24)27)39(26)45(42,43)21-9-4-3-5-10-21/h3-11,14-15,19-20H,12-13,16H2,1-2H3,(H,34,40)
InChIKeySFUKMGOOYCDGBG-UHFFFAOYSA-N
MW627.60 g/mol
LogP3.40
Rot. Bonds3

About 16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione

16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione (PubChem CID 176375599) has the molecular formula C31H26FN7O5S and a molecular weight of 627.60 g/mol. Its IUPAC name is 16-(benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione.

Molecular Properties

Compound Name16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione
PubChem CID176375599
Molecular FormulaC31H26FN7O5S
Molecular Weight627.60 g/mol
Exact Mass627.17
IUPAC Name16-(benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione
SMILESCN1C=C(C(=N1)F)C2=C3C4=CC=CC(=C4)COC(=O)NC5CC(C5)N6C7=C3C(=NC=C7N(C6=O)C)N2S(=O)(=O)C8=CC=CC=C8
InChIInChI=1S/C31H26FN7O5S/c1-36-15-22(28(32)35-36)26-24-18-8-6-7-17(11-18)16-44-30(40)34-19-12-20(13-19)38-27-23(37(2)31(38)41)14-33-29(25(24)27)39(26)45(42,43)21-9-4-3-5-10-21/h3-11,14-15,19-20H,12-13,16H2,1-2H3,(H,34,40)
InChIKeySFUKMGOOYCDGBG-UHFFFAOYSA-N
XLogP3.40
TPSA140.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity1280

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione?
The IUPAC name of 16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione (CID 176375599) is 16-(benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione.
What is the SMILES notation for 16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione?
The canonical SMILES for 16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione is CN1C=C(C(=N1)F)C2=C3C4=CC=CC(=C4)COC(=O)NC5CC(C5)N6C7=C3C(=NC=C7N(C6=O)C)N2S(=O)(=O)C8=CC=CC=C8.
What is the InChIKey of 16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione?
The InChIKey is SFUKMGOOYCDGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O5S/c1-36-15-22(28(32)35-36)26-24-18-8-6-7-17(11-18)16-44-30(40)34-19-12-20(13-19)38-27-23(37(2)31(38)41)14-33-29(25(24)27)39(26)45(42,43)21-9-4-3-5-10-21/h3-11,14-15,19-20H,12-13,16H2,1-2H3,(H,34,40).
What are the key properties of 16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione?
16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione has a molecular weight of 627.60 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione is sourced from PubChem (CID 176375599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).