N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine

C21H19FN2 — CID 167798504

IUPACN-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine
SMILESFc1ccc2ccnc(NC3CC4CCCc5cccc3c54)c2c1
InChIInChI=1S/C21H19FN2/c22-16-8-7-13-9-10-23-21(18(13)12-16)24-19-11-15-5-1-3-14-4-2-6-17(19)20(14)15/h2,4,6-10,12,15,19H,1,3,5,11H2,(H,23,24)
InChIKeyKYILIXCGNBGTHR-UHFFFAOYSA-N
MW318.40 g/mol
LogP5.35
Rot. Bonds2

About N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine

N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine (PubChem CID 167798504) has the molecular formula C21H19FN2 and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine.

Molecular Properties

Compound NameN-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine
PubChem CID167798504
Molecular FormulaC21H19FN2
Molecular Weight318.40 g/mol
Exact Mass318.15
IUPAC NameN-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine
SMILESFc1ccc2ccnc(NC3CC4CCCc5cccc3c54)c2c1
InChIInChI=1S/C21H19FN2/c22-16-8-7-13-9-10-23-21(18(13)12-16)24-19-11-15-5-1-3-14-4-2-6-17(19)20(14)15/h2,4,6-10,12,15,19H,1,3,5,11H2,(H,23,24)
InChIKeyKYILIXCGNBGTHR-UHFFFAOYSA-N
XLogP5.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine with MolForge

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Related Compounds

3-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridin-2-amine
CID 62734178
7-fluoro-N-[[(2S)-oxolan-2-yl]methyl]isoquinolin-1-amine
CID 167795055
N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine
CID 166382963
2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid
CID 122061484
N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine
CID 166382956
tricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine
CID 63823189
1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine
CID 167821481
N-(2,5-difluorophenyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 79079820
N-(2,3-dihydro-1H-inden-2-yl)-6-fluoroquinazolin-4-amine
CID 86305598
5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridin-2-amine
CID 62304263
1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110024207
2-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethanol
CID 19832183

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine?
The IUPAC name of N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine (CID 167798504) is N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine.
What is the SMILES notation for N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine?
The canonical SMILES for N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine is Fc1ccc2ccnc(NC3CC4CCCc5cccc3c54)c2c1.
What is the InChIKey of N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine?
The InChIKey is KYILIXCGNBGTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2/c22-16-8-7-13-9-10-23-21(18(13)12-16)24-19-11-15-5-1-3-14-4-2-6-17(19)20(14)15/h2,4,6-10,12,15,19H,1,3,5,11H2,(H,23,24).
What are the key properties of N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine?
N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine has a molecular weight of 318.40 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-7-fluoroisoquinolin-1-amine is sourced from PubChem (CID 167798504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).