(3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine

C28H37FN2 — CID 175610993

IUPAC(3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine
SMILES[H]/N=C/C=C(\C=C)C1CCC(CC/C(=C\C)NC(=C/C=C)/C=C(F)\C(C)=C/C=C\C=C)C1
InChIInChI=1S/C28H37FN2/c1-6-10-11-13-22(5)28(29)21-27(12-7-2)31-26(9-4)17-15-23-14-16-25(20-23)24(8-3)18-19-30/h6-13,18-19,21,23,25,30-31H,1-3,14-17,20H2,4-5H3/b11-10-,22-13-,24-18+,26-9+,27-12+,28-21+,30-19+
InChIKeyLMCRVBTYRDQAOJ-MRFUEOCHSA-N
MW420.62 g/mol
LogP8.05
Rot. Bonds13

About (3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine

(3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine (PubChem CID 175610993) has the molecular formula C28H37FN2 and a molecular weight of 420.62 g/mol. Its IUPAC name is (3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine.

Molecular Properties

Compound Name(3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine
PubChem CID175610993
Molecular FormulaC28H37FN2
Molecular Weight420.62 g/mol
Exact Mass420.29
IUPAC Name(3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine
SMILES[H]/N=C/C=C(\C=C)C1CCC(CC/C(=C\C)NC(=C/C=C)/C=C(F)\C(C)=C/C=C\C=C)C1
InChIInChI=1S/C28H37FN2/c1-6-10-11-13-22(5)28(29)21-27(12-7-2)31-26(9-4)17-15-23-14-16-25(20-23)24(8-3)18-19-30/h6-13,18-19,21,23,25,30-31H,1-3,14-17,20H2,4-5H3/b11-10-,22-13-,24-18+,26-9+,27-12+,28-21+,30-19+
InChIKeyLMCRVBTYRDQAOJ-MRFUEOCHSA-N
XLogP8.05
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine?
The IUPAC name of (3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine (CID 175610993) is (3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine.
What is the SMILES notation for (3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine?
The canonical SMILES for (3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine is [H]/N=C/C=C(\C=C)C1CCC(CC/C(=C\C)NC(=C/C=C)/C=C(F)\C(C)=C/C=C\C=C)C1.
What is the InChIKey of (3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine?
The InChIKey is LMCRVBTYRDQAOJ-MRFUEOCHSA-N. The full InChI is InChI=1S/C28H37FN2/c1-6-10-11-13-22(5)28(29)21-27(12-7-2)31-26(9-4)17-15-23-14-16-25(20-23)24(8-3)18-19-30/h6-13,18-19,21,23,25,30-31H,1-3,14-17,20H2,4-5H3/b11-10-,22-13-,24-18+,26-9+,27-12+,28-21+,30-19+.
What are the key properties of (3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine?
(3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine has a molecular weight of 420.62 g/mol, XLogP of 8.05, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7Z,9Z)-6-fluoro-N-[(E)-5-[3-[(3E)-5-iminopenta-1,3-dien-3-yl]cyclopentyl]pent-2-en-3-yl]-7-methyldodeca-1,3,5,7,9,11-hexaen-4-amine is sourced from PubChem (CID 175610993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).