[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone

C₃₉H₃₈FN₅O₂ — CID 156824110

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone (PubChem CID 156824110) has the molecular formula C₃₉H₃₈FN₅O₂ and a molecular weight of 627.76 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone
• PubChem CID: 156824110
• Molecular Formula: C₃₉H₃₈FN₅O₂
• Molecular Weight: 627.76 g/mol
• Exact Mass: 627.30
• IUPAC Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc3n(c12)Cc1cccc(c1)-c1ccccc1CCCCn1c-3cc2ccccc21
• InChI: InChI=1S/C39H38FN5O2/c1-47-36-20-29(39(46)43-23-30(40)21-31(41)24-43)18-33-37(36)45-22-25-9-8-13-27(17-25)32-14-4-2-10-26(32)11-6-7-16-44-34-15-5-3-12-28(34)19-35(44)38(45)42-33/h2-5,8-10,12-15,17-20,30-31H,6-7,11,16,21-24,41H2,1H3/t30-,31-/m1/s1
• InChIKey: PDKVNQUVULGNCC-FIRIVFDPSA-N
• XLogP: 7.23
• TPSA: 78.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.76
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone?

The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone (CID 156824110) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone.

What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone?

The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc3n(c12)Cc1cccc(c1)-c1ccccc1CCCCn1c-3cc2ccccc21.

What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone?

The InChIKey is PDKVNQUVULGNCC-FIRIVFDPSA-N. The full InChI is InChI=1S/C39H38FN5O2/c1-47-36-20-29(39(46)43-23-30(40)21-31(41)24-43)18-33-37(36)45-22-25-9-8-13-27(17-25)32-14-4-2-10-26(32)11-6-7-16-44-34-15-5-3-12-28(34)19-35(44)38(45)42-33/h2-5,8-10,12-15,17-20,30-31H,6-7,11,16,21-24,41H2,1H3/t30-,31-/m1/s1.

What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone?

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone has a molecular weight of 627.76 g/mol, XLogP of 7.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-12,22,29-triazaheptacyclo[29.3.1.02,7.012,20.013,18.021,29.023,28]pentatriaconta-1(34),2,4,6,13,15,17,19,21,23(28),24,26,31(35),32-tetradecaen-25-yl)methanone is sourced from PubChem (CID 156824110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156824110 — identifiers, structure, computed properties (public domain)

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