(2S,6R)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C27H29FN6O4 — CID 155918454

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

(2S,6R)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155918454) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is (2S,6R)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-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)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 155918454
• Molecular Formula: C27H29FN6O4
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.22
• IUPAC Name: (2S,6R)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: Cn1cncc1C(=O)N1CCCNC(=O)[C@H]2CN(C(=O)c3cncc(F)c3)C[C@@H]2c2cccc(c2)OCC1
• InChI: InChI=1S/C27H29FN6O4/c1-32-17-30-14-24(32)27(37)33-7-3-6-31-25(35)23-16-34(26(36)19-10-20(28)13-29-12-19)15-22(23)18-4-2-5-21(11-18)38-9-8-33/h2,4-5,10-14,17,22-23H,3,6-9,15-16H2,1H3,(H,31,35)/t22-,23+/m1/s1
• InChIKey: JRJVNPIQCDCYKE-PKTZIBPZSA-N
• XLogP: 1.85
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-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)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155918454) is (2S,6R)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-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)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-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)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is Cn1cncc1C(=O)N1CCCNC(=O)[C@H]2CN(C(=O)c3cncc(F)c3)C[C@@H]2c2cccc(c2)OCC1.

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

The InChIKey is JRJVNPIQCDCYKE-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-32-17-30-14-24(32)27(37)33-7-3-6-31-25(35)23-16-34(26(36)19-10-20(28)13-29-12-19)15-22(23)18-4-2-5-21(11-18)38-9-8-33/h2,4-5,10-14,17,22-23H,3,6-9,15-16H2,1H3,(H,31,35)/t22-,23+/m1/s1.

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

(2S,6R)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 520.57 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155918454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).