(9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine

C43H49FN2 — CID 143264791

IUPAC(9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine
SMILESC=C(NCCC(C)CCCC=CC)/C1=C/Cc2cc3ccccc3cc2-c2c(cc(F)c(NCC(C)c3ccccc3)c2C)C1=C
InChIInChI=1S/C43H49FN2/c1-7-8-9-11-16-29(2)23-24-45-33(6)38-22-21-37-25-35-19-14-15-20-36(35)26-40(37)42-32(5)43(41(44)27-39(42)31(38)4)46-28-30(3)34-17-12-10-13-18-34/h7-8,10,12-15,17-20,22,25-27,29-30,45-46H,4,6,9,11,16,21,23-24,28H2,1-3,5H3/b8-7?,38-22+
InChIKeySUVBSFPHWZATLO-GZTLZTPLSA-N
MW612.88 g/mol
LogP11.54
Rot. Bonds13

About (9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine

(9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine (PubChem CID 143264791) has the molecular formula C43H49FN2 and a molecular weight of 612.88 g/mol. Its IUPAC name is (9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine.

Molecular Properties

Compound Name(9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine
PubChem CID143264791
Molecular FormulaC43H49FN2
Molecular Weight612.88 g/mol
Exact Mass612.39
IUPAC Name(9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine
SMILESC=C(NCCC(C)CCCC=CC)/C1=C/Cc2cc3ccccc3cc2-c2c(cc(F)c(NCC(C)c3ccccc3)c2C)C1=C
InChIInChI=1S/C43H49FN2/c1-7-8-9-11-16-29(2)23-24-45-33(6)38-22-21-37-25-35-19-14-15-20-36(35)26-40(37)42-32(5)43(41(44)27-39(42)31(38)4)46-28-30(3)34-17-12-10-13-18-34/h7-8,10,12-15,17-20,22,25-27,29-30,45-46H,4,6,9,11,16,21,23-24,28H2,1-3,5H3/b8-7?,38-22+
InChIKeySUVBSFPHWZATLO-GZTLZTPLSA-N
XLogP11.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.88
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine?
The IUPAC name of (9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine (CID 143264791) is (9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine.
What is the SMILES notation for (9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine?
The canonical SMILES for (9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine is C=C(NCCC(C)CCCC=CC)/C1=C/Cc2cc3ccccc3cc2-c2c(cc(F)c(NCC(C)c3ccccc3)c2C)C1=C.
What is the InChIKey of (9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine?
The InChIKey is SUVBSFPHWZATLO-GZTLZTPLSA-N. The full InChI is InChI=1S/C43H49FN2/c1-7-8-9-11-16-29(2)23-24-45-33(6)38-22-21-37-25-35-19-14-15-20-36(35)26-40(37)42-32(5)43(41(44)27-39(42)31(38)4)46-28-30(3)34-17-12-10-13-18-34/h7-8,10,12-15,17-20,22,25-27,29-30,45-46H,4,6,9,11,16,21,23-24,28H2,1-3,5H3/b8-7?,38-22+.
What are the key properties of (9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine?
(9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine has a molecular weight of 612.88 g/mol, XLogP of 11.54, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-5-fluoro-3-methyl-8-methylidene-9-[1-(3-methylnon-7-enylamino)ethenyl]-N-(2-phenylpropyl)tetracyclo[10.8.0.02,7.014,19]icosa-1(20),2,4,6,9,12,14,16,18-nonaen-4-amine is sourced from PubChem (CID 143264791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).