(7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

C29H36FN7O4 — CID 169412958

About (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

(7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (PubChem CID 169412958) has the molecular formula C29H36FN7O4 and a molecular weight of 565.65 g/mol. Its IUPAC name is (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

Molecular Properties

• Compound Name: (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
• PubChem CID: 169412958
• Molecular Formula: C29H36FN7O4
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.28
• IUPAC Name: (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
• SMILES: CC(C)[C@@H]1CN(C(=O)c2cnn3ccn(C)c23)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
• InChI: InChI=1S/C29H36FN7O4/c1-18(2)23-16-35(28(40)21-15-32-37-13-12-34(3)27(21)37)17-25(38)31-10-4-6-19-8-9-22(30)20(14-19)29(41)36-11-5-7-24(36)26(39)33-23/h8-9,12-15,18,23-24H,4-7,10-11,16-17H2,1-3H3,(H,31,38)(H,33,39)/t23-,24-/m0/s1
• InChIKey: OOCDEMOYYDYKME-ZEQRLZLVSA-N
• XLogP: 1.76
• TPSA: 121.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?

The IUPAC name of (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (CID 169412958) is (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

What is the SMILES notation for (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?

The canonical SMILES for (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is CC(C)[C@@H]1CN(C(=O)c2cnn3ccn(C)c23)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1.

What is the InChIKey of (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?

The InChIKey is OOCDEMOYYDYKME-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H36FN7O4/c1-18(2)23-16-35(28(40)21-15-32-37-13-12-34(3)27(21)37)17-25(38)31-10-4-6-19-8-9-22(30)20(14-19)29(41)36-11-5-7-24(36)26(39)33-23/h8-9,12-15,18,23-24H,4-7,10-11,16-17H2,1-3H3,(H,31,38)(H,33,39)/t23-,24-/m0/s1.

What are the key properties of (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?

(7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione has a molecular weight of 565.65 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10R)-22-fluoro-12-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is sourced from PubChem (CID 169412958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).