2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

C157H180F3N27O23 — CID 159188127

About 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 159188127) has the molecular formula C157H180F3N27O23 and a molecular weight of 2870.33 g/mol. Its IUPAC name is 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 159188127
• Molecular Formula: C157H180F3N27O23
• Molecular Weight: 2870.33 g/mol
• Exact Mass: 2868.37
• IUPAC Name: 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@@H](N2c3c(ccc4c3OCCO4)NC2NC(=O)c2cccc(C)c2)C1.C=CC(=O)N1CCCC[C@@H](N2c3c(ccc4c3OCCO4)NC2NC(=O)c2cccc(C)c2)C1.C=CC(=O)N1CCCC[C@@H](N2c3c(ccc4c3OCCO4)NC2NC(=O)c2cccc(C)c2)C1.C=CC(=O)N1CCCC[C@@H](N2c3c(ccc4c3OCCO4)NC2NC(=O)c2cccc(C)c2)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)N(C)CCO4)C1.CC/C=C/C(=O)N1CCCC[C@@H](N2c3c(ccc4c3OCCO4)NC2NC(=O)c2ccnc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C27H30F3N5O4.C26H30N6O3.4C26H30N4O4/c1-2-3-7-22(36)34-12-5-4-6-18(16-34)35-23-19(8-9-20-24(23)39-14-13-38-20)32-26(35)33-25(37)17-10-11-31-21(15-17)27(28,29)30;1-4-22(33)31-12-6-5-7-19(16-31)32-23-20(8-9-21-24(23)30(3)13-14-35-21)28-26(32)29-25(34)18-10-11-27-17(2)15-18;4*1-3-22(31)29-12-5-4-9-19(16-29)30-23-20(10-11-21-24(23)34-14-13-33-21)27-26(30)28-25(32)18-8-6-7-17(2)15-18/h3,7-11,15,18,26,32H,2,4-6,12-14,16H2,1H3,(H,33,37);4,8-11,15,19H,1,5-7,12-14,16H2,2-3H3,(H,28,29,34);4*3,6-8,10-11,15,19,26-27H,1,4-5,9,12-14,16H2,2H3,(H,28,32)/b7-3+;;;;;/t18-,26?;19-;4*19-,26?/m111111/s1
• InChIKey: KNTBECHOYKFRQR-VWBQRKSSSA-N
• XLogP: 20.84
• TPSA: 521.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2870.33
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 159188127) is 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](N2c3c(ccc4c3OCCO4)NC2NC(=O)c2cccc(C)c2)C1.C=CC(=O)N1CCCC[C@@H](N2c3c(ccc4c3OCCO4)NC2NC(=O)c2cccc(C)c2)C1.C=CC(=O)N1CCCC[C@@H](N2c3c(ccc4c3OCCO4)NC2NC(=O)c2cccc(C)c2)C1.C=CC(=O)N1CCCC[C@@H](N2c3c(ccc4c3OCCO4)NC2NC(=O)c2cccc(C)c2)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)N(C)CCO4)C1.CC/C=C/C(=O)N1CCCC[C@@H](N2c3c(ccc4c3OCCO4)NC2NC(=O)c2ccnc(C(F)(F)F)c2)C1.

What is the InChIKey of 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is KNTBECHOYKFRQR-VWBQRKSSSA-N. The full InChI is InChI=1S/C27H30F3N5O4.C26H30N6O3.4C26H30N4O4/c1-2-3-7-22(36)34-12-5-4-6-18(16-34)35-23-19(8-9-20-24(23)39-14-13-38-20)32-26(35)33-25(37)17-10-11-31-21(15-17)27(28,29)30;1-4-22(33)31-12-6-5-7-19(16-31)32-23-20(8-9-21-24(23)30(3)13-14-35-21)28-26(32)29-25(34)18-10-11-27-17(2)15-18;4*1-3-22(31)29-12-5-4-9-19(16-29)30-23-20(10-11-21-24(23)34-14-13-33-21)27-26(30)28-25(32)18-8-6-7-17(2)15-18/h3,7-11,15,18,26,32H,2,4-6,12-14,16H2,1H3,(H,33,37);4,8-11,15,19H,1,5-7,12-14,16H2,2-3H3,(H,28,29,34);4*3,6-8,10-11,15,19,26-27H,1,4-5,9,12-14,16H2,2H3,(H,28,32)/b7-3+;;;;;/t18-,26?;19-;4*19-,26?/m111111/s1.

What are the key properties of 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 2870.33 g/mol, XLogP of 20.84, 25 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide;tetrakis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 159188127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).