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

C32H31N7O5 — CID 155911329

About (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-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-(imidazo[1,2-b]pyridazine-3-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155911329) has the molecular formula C32H31N7O5 and a molecular weight of 593.64 g/mol. Its IUPAC name is (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-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-(imidazo[1,2-b]pyridazine-3-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 155911329
• Molecular Formula: C32H31N7O5
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.24
• IUPAC Name: (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-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)c3cnc4cccnn34)C[C@H]12
• InChI: InChI=1S/C32H31N7O5/c40-30(17-26-23-8-1-2-9-28(23)44-36-26)37-13-5-15-43-22-7-3-6-21(16-22)24-19-38(20-25(24)31(41)33-12-14-37)32(42)27-18-34-29-10-4-11-35-39(27)29/h1-4,6-11,16,18,24-25H,5,12-15,17,19-20H2,(H,33,41)/t24-,25+/m1/s1
• InChIKey: VRUFZNBWZIUOQG-RPBOFIJWSA-N
• XLogP: 2.70
• TPSA: 135.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-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-(imidazo[1,2-b]pyridazine-3-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155911329) is (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-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-(imidazo[1,2-b]pyridazine-3-carbonyl)-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-(imidazo[1,2-b]pyridazine-3-carbonyl)-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)c3cnc4cccnn34)C[C@H]12.

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

The InChIKey is VRUFZNBWZIUOQG-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H31N7O5/c40-30(17-26-23-8-1-2-9-28(23)44-36-26)37-13-5-15-43-22-7-3-6-21(16-22)24-19-38(20-25(24)31(41)33-12-14-37)32(42)27-18-34-29-10-4-11-35-39(27)29/h1-4,6-11,16,18,24-25H,5,12-15,17,19-20H2,(H,33,41)/t24-,25+/m1/s1.

What are the key properties of (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-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-(imidazo[1,2-b]pyridazine-3-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 593.64 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155911329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).