ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine

C33H45FN2 — CID 144877824

IUPACethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
SMILESCC.CN(CCF)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4C3CCC2C1
InChIInChI=1S/C31H39FN2.C2H6/c1-31-13-11-24-17-22-5-7-27(34(2)16-14-32)19-23(22)6-8-28(24)30(31)10-9-29(31)25-4-3-21-12-15-33-20-26(21)18-25;1-2/h3-4,11-12,15,17-18,20,23,27-30H,5-10,13-14,16,19H2,1-2H3;1-2H3
InChIKeyKJOGFYYXHJSOKD-UHFFFAOYSA-N
MW488.74 g/mol
LogP8.50
Rot. Bonds4

About ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine

ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine (PubChem CID 144877824) has the molecular formula C33H45FN2 and a molecular weight of 488.74 g/mol. Its IUPAC name is ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine.

Molecular Properties

Compound Nameethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
PubChem CID144877824
Molecular FormulaC33H45FN2
Molecular Weight488.74 g/mol
Exact Mass488.36
IUPAC Nameethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
SMILESCC.CN(CCF)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4C3CCC2C1
InChIInChI=1S/C31H39FN2.C2H6/c1-31-13-11-24-17-22-5-7-27(34(2)16-14-32)19-23(22)6-8-28(24)30(31)10-9-29(31)25-4-3-21-12-15-33-20-26(21)18-25;1-2/h3-4,11-12,15,17-18,20,23,27-30H,5-10,13-14,16,19H2,1-2H3;1-2H3
InChIKeyKJOGFYYXHJSOKD-UHFFFAOYSA-N
XLogP8.50
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine?
The IUPAC name of ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine (CID 144877824) is ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine.
What is the SMILES notation for ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine?
The canonical SMILES for ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine is CC.CN(CCF)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4C3CCC2C1.
What is the InChIKey of ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine?
The InChIKey is KJOGFYYXHJSOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2.C2H6/c1-31-13-11-24-17-22-5-7-27(34(2)16-14-32)19-23(22)6-8-28(24)30(31)10-9-29(31)25-4-3-21-12-15-33-20-26(21)18-25;1-2/h3-4,11-12,15,17-18,20,23,27-30H,5-10,13-14,16,19H2,1-2H3;1-2H3.
What are the key properties of ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine?
ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine has a molecular weight of 488.74 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine is sourced from PubChem (CID 144877824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).