N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine

C29H34FNO3 — CID 155555421

IUPACN-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine
SMILESCOc1cc2ccc1Oc1cc(ccc1OC)CCCCC(NCCc1ccc(F)cc1)CC2
InChIInChI=1S/C29H34FNO3/c1-32-26-15-10-22-5-3-4-6-25(31-18-17-21-7-12-24(30)13-8-21)14-9-23-11-16-27(28(19-23)33-2)34-29(26)20-22/h7-8,10-13,15-16,19-20,25,31H,3-6,9,14,17-18H2,1-2H3
InChIKeyIJMLPKNCFTZEFG-UHFFFAOYSA-N
MW463.59 g/mol
LogP6.50
Rot. Bonds6

About N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine

N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine (PubChem CID 155555421) has the molecular formula C29H34FNO3 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine
PubChem CID155555421
Molecular FormulaC29H34FNO3
Molecular Weight463.59 g/mol
Exact Mass463.25
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine
SMILESCOc1cc2ccc1Oc1cc(ccc1OC)CCCCC(NCCc1ccc(F)cc1)CC2
InChIInChI=1S/C29H34FNO3/c1-32-26-15-10-22-5-3-4-6-25(31-18-17-21-7-12-24(30)13-8-21)14-9-23-11-16-27(28(19-23)33-2)34-29(26)20-22/h7-8,10-13,15-16,19-20,25,31H,3-6,9,14,17-18H2,1-2H3
InChIKeyIJMLPKNCFTZEFG-UHFFFAOYSA-N
XLogP6.50
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine (CID 155555421) is N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine is COc1cc2ccc1Oc1cc(ccc1OC)CCCCC(NCCc1ccc(F)cc1)CC2.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine?
The InChIKey is IJMLPKNCFTZEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO3/c1-32-26-15-10-22-5-3-4-6-25(31-18-17-21-7-12-24(30)13-8-21)14-9-23-11-16-27(28(19-23)33-2)34-29(26)20-22/h7-8,10-13,15-16,19-20,25,31H,3-6,9,14,17-18H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine?
N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine has a molecular weight of 463.59 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-amine is sourced from PubChem (CID 155555421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).