(2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C30H31ClFN5O4 — CID 155912580

About (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155912580) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

• Compound Name: (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 155912580
• Molecular Formula: C30H31ClFN5O4
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.20
• IUPAC Name: (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: O=C1NCCCN(C(=O)c2cc(Cl)ccc2F)CCOc2cccc(c2)[C@H]2CN(C(=O)CCc3cnccn3)C[C@H]12
• InChI: InChI=1S/C30H31ClFN5O4/c31-21-5-7-27(32)24(16-21)30(40)36-12-2-9-35-29(39)26-19-37(28(38)8-6-22-17-33-10-11-34-22)18-25(26)20-3-1-4-23(15-20)41-14-13-36/h1,3-5,7,10-11,15-17,25-26H,2,6,8-9,12-14,18-19H2,(H,35,39)/t25-,26+/m1/s1
• InChIKey: HWUQOMPUUZHTQP-FTJBHMTQSA-N
• XLogP: 3.48
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155912580) is (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

What is the SMILES notation for (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is O=C1NCCCN(C(=O)c2cc(Cl)ccc2F)CCOc2cccc(c2)[C@H]2CN(C(=O)CCc3cnccn3)C[C@H]12.

What is the InChIKey of (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is HWUQOMPUUZHTQP-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c31-21-5-7-27(32)24(16-21)30(40)36-12-2-9-35-29(39)26-19-37(28(38)8-6-22-17-33-10-11-34-22)18-25(26)20-3-1-4-23(15-20)41-14-13-36/h1,3-5,7,10-11,15-17,25-26H,2,6,8-9,12-14,18-19H2,(H,35,39)/t25-,26+/m1/s1.

What are the key properties of (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

(2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 580.06 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155912580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).