(1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen

C36H45FN6O7S — CID 143401664

About (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen

(1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen (PubChem CID 143401664) has the molecular formula C36H45FN6O7S and a molecular weight of 724.86 g/mol. Its IUPAC name is (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen
• PubChem CID: 143401664
• Molecular Formula: C36H45FN6O7S
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.31
• IUPAC Name: (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)N4C3)nc(-c3ccc(F)cc3)nc2c1C.[H][H].[H][H]
• InChI: InChI=1S/C36H41FN6O7S.2H2/c1-21-29(49-3)16-15-27-30(21)38-31(22-9-11-24(37)12-10-22)39-33(27)50-25-18-28-32(44)40-36(34(45)41-51(47,48)26-13-14-26)19-23(36)8-6-4-5-7-17-42(2)35(46)43(28)20-25;;/h6,8-12,15-16,23,25-26,28H,4-5,7,13-14,17-20H2,1-3H3,(H,40,44)(H,41,45);2*1H/b8-6-;;/t23-,25-,28+,36?;;/m1../s1
• InChIKey: HFTZXODWTMROHC-GQZMNKNJSA-N
• XLogP: 4.34
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen?

The IUPAC name of (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen (CID 143401664) is (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen.

What is the SMILES notation for (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen?

The canonical SMILES for (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)N4C3)nc(-c3ccc(F)cc3)nc2c1C.[H][H].[H][H].

What is the InChIKey of (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen?

The InChIKey is HFTZXODWTMROHC-GQZMNKNJSA-N. The full InChI is InChI=1S/C36H41FN6O7S.2H2/c1-21-29(49-3)16-15-27-30(21)38-31(22-9-11-24(37)12-10-22)39-33(27)50-25-18-28-32(44)40-36(34(45)41-51(47,48)26-13-14-26)19-23(36)8-6-4-5-7-17-42(2)35(46)43(28)20-25;;/h6,8-12,15-16,23,25-26,28H,4-5,7,13-14,17-20H2,1-3H3,(H,40,44)(H,41,45);2*1H/b8-6-;;/t23-,25-,28+,36?;;/m1../s1.

What are the key properties of (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen?

(1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen has a molecular weight of 724.86 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 143401664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).