1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea

C39H51F2N7O7 — CID 123773801

About 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea

1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea (PubChem CID 123773801) has the molecular formula C39H51F2N7O7 and a molecular weight of 767.88 g/mol. Its IUPAC name is 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea
• PubChem CID: 123773801
• Molecular Formula: C39H51F2N7O7
• Molecular Weight: 767.88 g/mol
• Exact Mass: 767.38
• IUPAC Name: 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)NC(CNC2C(=O)N3CCCC3C(=O)N(C)C(C)C(=O)NC(C)C(=O)N3CC(C)CC3C(=O)OC2C)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C39H51F2N7O7/c1-21-9-11-29(12-10-21)44-39(54)45-30(17-26-15-27(40)18-28(41)16-26)19-42-33-25(5)55-38(53)32-14-22(2)20-48(32)35(50)23(3)43-34(49)24(4)46(6)36(51)31-8-7-13-47(31)37(33)52/h9-12,15-16,18,22-25,30-33,42H,7-8,13-14,17,19-20H2,1-6H3,(H,43,49)(H2,44,45,54)
• InChIKey: YVLPDEGNZOQQOG-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 169.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.88
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea (CID 123773801) is 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC(CNC2C(=O)N3CCCC3C(=O)N(C)C(C)C(=O)NC(C)C(=O)N3CC(C)CC3C(=O)OC2C)Cc2cc(F)cc(F)c2)cc1.

What is the InChIKey of 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea?

The InChIKey is YVLPDEGNZOQQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51F2N7O7/c1-21-9-11-29(12-10-21)44-39(54)45-30(17-26-15-27(40)18-28(41)16-26)19-42-33-25(5)55-38(53)32-14-22(2)20-48(32)35(50)23(3)43-34(49)24(4)46(6)36(51)31-8-7-13-47(31)37(33)52/h9-12,15-16,18,22-25,30-33,42H,7-8,13-14,17,19-20H2,1-6H3,(H,43,49)(H2,44,45,54).

What are the key properties of 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea?

1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea has a molecular weight of 767.88 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,5-difluorophenyl)-3-[(4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 123773801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).