[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone

C₃₅H₃₄FN₇O₃ — CID 168819107

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone (PubChem CID 168819107) has the molecular formula C₃₅H₃₄FN₇O₃ and a molecular weight of 619.70 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone
• PubChem CID: 168819107
• Molecular Formula: C₃₅H₃₄FN₇O₃
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.27
• IUPAC Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc3n(c12)Cc1ccn(n1)-c1ccccc1OCCCn1c-3cc2ccccc21
• InChI: InChI=1S/C35H34FN7O3/c1-45-32-17-23(35(44)40-19-24(36)18-25(37)20-40)15-27-33(32)42-21-26-11-13-43(39-26)29-9-4-5-10-31(29)46-14-6-12-41-28-8-3-2-7-22(28)16-30(41)34(42)38-27/h2-5,7-11,13,15-17,24-25H,6,12,14,18-21,37H2,1H3/t24-,25-/m1/s1
• InChIKey: CCTOSKMYYJIKCY-JWQCQUIFSA-N
• XLogP: 5.19
• TPSA: 105.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone?

The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone (CID 168819107) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone.

What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone?

The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc3n(c12)Cc1ccn(n1)-c1ccccc1OCCCn1c-3cc2ccccc21.

What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone?

The InChIKey is CCTOSKMYYJIKCY-JWQCQUIFSA-N. The full InChI is InChI=1S/C35H34FN7O3/c1-45-32-17-23(35(44)40-19-24(36)18-25(37)20-40)15-27-33(32)42-21-26-11-13-43(39-26)29-9-4-5-10-31(29)46-14-6-12-41-28-8-3-2-7-22(28)16-30(41)34(42)38-27/h2-5,7-11,13,15-17,24-25H,6,12,14,18-21,37H2,1H3/t24-,25-/m1/s1.

What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone?

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone has a molecular weight of 619.70 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone is sourced from PubChem (CID 168819107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168819107 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.