(2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C32H30F2N4O5 — CID 155913150

About (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155913150) has the molecular formula C32H30F2N4O5 and a molecular weight of 588.61 g/mol. Its IUPAC name is (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

• Compound Name: (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 155913150
• Molecular Formula: C32H30F2N4O5
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.22
• IUPAC Name: (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: O=C1NCCN(C(=O)Cc2noc3ccccc23)CCCOc2cccc(c2)[C@H]2CN(C(=O)c3cccc(F)c3F)C[C@H]12
• InChI: InChI=1S/C32H30F2N4O5/c33-26-10-4-9-23(30(26)34)32(41)38-18-24-20-6-3-7-21(16-20)42-15-5-13-37(14-12-35-31(40)25(24)19-38)29(39)17-27-22-8-1-2-11-28(22)43-36-27/h1-4,6-11,16,24-25H,5,12-15,17-19H2,(H,35,40)/t24-,25+/m1/s1
• InChIKey: JMBZPHNZYBHCAG-RPBOFIJWSA-N
• XLogP: 3.93
• TPSA: 104.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155913150) is (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

What is the SMILES notation for (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is O=C1NCCN(C(=O)Cc2noc3ccccc23)CCCOc2cccc(c2)[C@H]2CN(C(=O)c3cccc(F)c3F)C[C@H]12.

What is the InChIKey of (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is JMBZPHNZYBHCAG-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H30F2N4O5/c33-26-10-4-9-23(30(26)34)32(41)38-18-24-20-6-3-7-21(16-20)42-15-5-13-37(14-12-35-31(40)25(24)19-38)29(39)17-27-22-8-1-2-11-28(22)43-36-27/h1-4,6-11,16,24-25H,5,12-15,17-19H2,(H,35,40)/t24-,25+/m1/s1.

What are the key properties of (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

(2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 588.61 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155913150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).