2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile

C35H46FN3 — CID 91192193

IUPAC2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile
SMILESCC(NCCC1=C\CCC/C=C(C2=C(CC#N)c3ccc(F)cc3C(C)C(C3CCCCC3)C2)/N=C\1)C1CC1
InChIInChI=1S/C35H46FN3/c1-24-32(28-10-6-4-7-11-28)22-34(31(17-19-37)30-16-15-29(36)21-33(24)30)35-12-8-3-5-9-26(23-39-35)18-20-38-25(2)27-13-14-27/h9,12,15-16,21,23-25,27-28,32,38H,3-8,10-11,13-14,17-18,20,22H2,1-2H3/b26-9+,35-12+,39-23-
InChIKeyHKWXWYJSVSHAKW-KXFOKNNSSA-N
MW527.77 g/mol
LogP9.04
Rot. Bonds8

About 2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile

2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile (PubChem CID 91192193) has the molecular formula C35H46FN3 and a molecular weight of 527.77 g/mol. Its IUPAC name is 2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile
PubChem CID91192193
Molecular FormulaC35H46FN3
Molecular Weight527.77 g/mol
Exact Mass527.37
IUPAC Name2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile
SMILESCC(NCCC1=C\CCC/C=C(C2=C(CC#N)c3ccc(F)cc3C(C)C(C3CCCCC3)C2)/N=C\1)C1CC1
InChIInChI=1S/C35H46FN3/c1-24-32(28-10-6-4-7-11-28)22-34(31(17-19-37)30-16-15-29(36)21-33(24)30)35-12-8-3-5-9-26(23-39-35)18-20-38-25(2)27-13-14-27/h9,12,15-16,21,23-25,27-28,32,38H,3-8,10-11,13-14,17-18,20,22H2,1-2H3/b26-9+,35-12+,39-23-
InChIKeyHKWXWYJSVSHAKW-KXFOKNNSSA-N
XLogP9.04
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.77
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile?
The IUPAC name of 2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile (CID 91192193) is 2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile.
What is the SMILES notation for 2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile?
The canonical SMILES for 2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile is CC(NCCC1=C\CCC/C=C(C2=C(CC#N)c3ccc(F)cc3C(C)C(C3CCCCC3)C2)/N=C\1)C1CC1.
What is the InChIKey of 2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile?
The InChIKey is HKWXWYJSVSHAKW-KXFOKNNSSA-N. The full InChI is InChI=1S/C35H46FN3/c1-24-32(28-10-6-4-7-11-28)22-34(31(17-19-37)30-16-15-29(36)21-33(24)30)35-12-8-3-5-9-26(23-39-35)18-20-38-25(2)27-13-14-27/h9,12,15-16,21,23-25,27-28,32,38H,3-8,10-11,13-14,17-18,20,22H2,1-2H3/b26-9+,35-12+,39-23-.
What are the key properties of 2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile?
2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile has a molecular weight of 527.77 g/mol, XLogP of 9.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-cyclohexyl-6-[(2E,7Z)-8-[2-(1-cyclopropylethylamino)ethyl]-5,6-dihydro-4H-azonin-2-yl]-2-fluoro-9-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile is sourced from PubChem (CID 91192193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).