N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine

C29H34FNO3 — CID 155545680

IUPACN-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccc1F)CCCC2
InChIInChI=1S/C29H34FNO3/c1-32-26-15-12-21-7-3-5-9-24(31-18-17-23-8-4-6-10-25(23)30)14-11-22-13-16-27(33-2)29(20-22)34-28(26)19-21/h4,6,8,10,12-13,15-16,19-20,24,31H,3,5,7,9,11,14,17-18H2,1-2H3
InChIKeyMMBFFMKWSIZGAA-UHFFFAOYSA-N
MW463.59 g/mol
LogP6.50
Rot. Bonds6

About N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine

N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine (PubChem CID 155545680) has the molecular formula C29H34FNO3 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
PubChem CID155545680
Molecular FormulaC29H34FNO3
Molecular Weight463.59 g/mol
Exact Mass463.25
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccc1F)CCCC2
InChIInChI=1S/C29H34FNO3/c1-32-26-15-12-21-7-3-5-9-24(31-18-17-23-8-4-6-10-25(23)30)14-11-22-13-16-27(33-2)29(20-22)34-28(26)19-21/h4,6,8,10,12-13,15-16,19-20,24,31H,3,5,7,9,11,14,17-18H2,1-2H3
InChIKeyMMBFFMKWSIZGAA-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-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,18-dimethoxy-N-(2-pyridin-2-ylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
CID 155557482
4,18-dimethoxy-N-(3-phenylpropyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
CID 155543182
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
N-[(2-fluorophenyl)methyl]cyclopentanamine
CID 1080487
N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 66529378
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112861279
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294905
N-[2-(2,4-dimethoxyphenyl)ethyl]cyclopropanamine
CID 62801628
N-[(2-fluorophenyl)methyl]cycloheptanamine
CID 4719917
4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 72945273
N-[2-(2-methoxyphenyl)ethyl]-1-methylpiperidin-4-amine
CID 113218952
2-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 109000282

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine (CID 155545680) is N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine is COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccc1F)CCCC2.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
The InChIKey is MMBFFMKWSIZGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO3/c1-32-26-15-12-21-7-3-5-9-24(31-18-17-23-8-4-6-10-25(23)30)14-11-22-13-16-27(33-2)29(20-22)34-28(26)19-21/h4,6,8,10,12-13,15-16,19-20,24,31H,3,5,7,9,11,14,17-18H2,1-2H3.
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine?
N-[2-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-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-(2-fluorophenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine is sourced from PubChem (CID 155545680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).