(1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

C31H37FN2O — CID 118202827

About (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

(1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (PubChem CID 118202827) has the molecular formula C31H37FN2O and a molecular weight of 472.65 g/mol. Its IUPAC name is (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

Molecular Properties

• Compound Name: (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
• PubChem CID: 118202827
• Molecular Formula: C31H37FN2O
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.29
• IUPAC Name: (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
• SMILES: CN(CCF)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
• InChI: InChI=1S/C31H37FN2O/c1-29-11-9-25-18-24-5-6-26(34(2)16-14-32)19-30(24)12-13-31(25,35-30)28(29)8-7-27(29)22-4-3-21-10-15-33-20-23(21)17-22/h3-4,9-10,15,17-18,20,26-28H,5-8,11-14,16,19H2,1-2H3/t26?,27?,28-,29?,30-,31-/m1/s1
• InChIKey: NLCBNUHMFPPHSH-ISMSCQHXSA-N
• XLogP: 6.75
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?

The IUPAC name of (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (CID 118202827) is (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

What is the SMILES notation for (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?

The canonical SMILES for (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is CN(CCF)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.

What is the InChIKey of (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?

The InChIKey is NLCBNUHMFPPHSH-ISMSCQHXSA-N. The full InChI is InChI=1S/C31H37FN2O/c1-29-11-9-25-18-24-5-6-26(34(2)16-14-32)19-30(24)12-13-31(25,35-30)28(29)8-7-27(29)22-4-3-21-10-15-33-20-23(21)17-22/h3-4,9-10,15,17-18,20,26-28H,5-8,11-14,16,19H2,1-2H3/t26?,27?,28-,29?,30-,31-/m1/s1.

What are the key properties of (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?

(1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine has a molecular weight of 472.65 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is sourced from PubChem (CID 118202827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).