4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide

C28H35FN4O5S — CID 123721845

IUPAC4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide
SMILESCOc1ccc2c3c([nH]c2c1)C(CO)C(C)N(S(=O)(=O)C1CC1)CCCN(C(=O)Nc1ccccc1F)CC3
InChIInChI=1S/C28H35FN4O5S/c1-18-23(17-34)27-22(21-11-8-19(38-2)16-26(21)30-27)12-15-32(28(35)31-25-7-4-3-6-24(25)29)13-5-14-33(18)39(36,37)20-9-10-20/h3-4,6-8,11,16,18,20,23,30,34H,5,9-10,12-15,17H2,1-2H3,(H,31,35)
InChIKeyVFYDWJVTWCKPOH-UHFFFAOYSA-N
MW558.68 g/mol
LogP4.05
Rot. Bonds5

About 4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide

4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide (PubChem CID 123721845) has the molecular formula C28H35FN4O5S and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide
PubChem CID123721845
Molecular FormulaC28H35FN4O5S
Molecular Weight558.68 g/mol
Exact Mass558.23
IUPAC Name4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide
SMILESCOc1ccc2c3c([nH]c2c1)C(CO)C(C)N(S(=O)(=O)C1CC1)CCCN(C(=O)Nc1ccccc1F)CC3
InChIInChI=1S/C28H35FN4O5S/c1-18-23(17-34)27-22(21-11-8-19(38-2)16-26(21)30-27)12-15-32(28(35)31-25-7-4-3-6-24(25)29)13-5-14-33(18)39(36,37)20-9-10-20/h3-4,6-8,11,16,18,20,23,30,34H,5,9-10,12-15,17H2,1-2H3,(H,31,35)
InChIKeyVFYDWJVTWCKPOH-UHFFFAOYSA-N
XLogP4.05
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide?
The IUPAC name of 4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide (CID 123721845) is 4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide.
What is the SMILES notation for 4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide?
The canonical SMILES for 4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide is COc1ccc2c3c([nH]c2c1)C(CO)C(C)N(S(=O)(=O)C1CC1)CCCN(C(=O)Nc1ccccc1F)CC3.
What is the InChIKey of 4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide?
The InChIKey is VFYDWJVTWCKPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O5S/c1-18-23(17-34)27-22(21-11-8-19(38-2)16-26(21)30-27)12-15-32(28(35)31-25-7-4-3-6-24(25)29)13-5-14-33(18)39(36,37)20-9-10-20/h3-4,6-8,11,16,18,20,23,30,34H,5,9-10,12-15,17H2,1-2H3,(H,31,35).
What are the key properties of 4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide?
4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide is sourced from PubChem (CID 123721845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).