(3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine

C21H27FN2 — CID 174005822

IUPAC(3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine
SMILESC=N/C=C(C(=C)NCC1=C(C)CC/C=C\C=C1F)\C(/C=C\C)=C\C
InChIInChI=1S/C21H27FN2/c1-6-11-18(7-2)20(14-23-5)17(4)24-15-19-16(3)12-9-8-10-13-21(19)22/h6-8,10-11,13-14,24H,4-5,9,12,15H2,1-3H3/b10-8-,11-6-,18-7+,19-16?,20-14+,21-13?
InChIKeyABARIAYCZQHMGK-PFVRGYRHSA-N
MW326.46 g/mol
LogP5.72
Rot. Bonds7

About (3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine

(3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine (PubChem CID 174005822) has the molecular formula C21H27FN2 and a molecular weight of 326.46 g/mol. Its IUPAC name is (3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine.

Molecular Properties

Compound Name(3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine
PubChem CID174005822
Molecular FormulaC21H27FN2
Molecular Weight326.46 g/mol
Exact Mass326.22
IUPAC Name(3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine
SMILESC=N/C=C(C(=C)NCC1=C(C)CC/C=C\C=C1F)\C(/C=C\C)=C\C
InChIInChI=1S/C21H27FN2/c1-6-11-18(7-2)20(14-23-5)17(4)24-15-19-16(3)12-9-8-10-13-21(19)22/h6-8,10-11,13-14,24H,4-5,9,12,15H2,1-3H3/b10-8-,11-6-,18-7+,19-16?,20-14+,21-13?
InChIKeyABARIAYCZQHMGK-PFVRGYRHSA-N
XLogP5.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine?
The IUPAC name of (3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine (CID 174005822) is (3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine.
What is the SMILES notation for (3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine?
The canonical SMILES for (3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine is C=N/C=C(C(=C)NCC1=C(C)CC/C=C\C=C1F)\C(/C=C\C)=C\C.
What is the InChIKey of (3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine?
The InChIKey is ABARIAYCZQHMGK-PFVRGYRHSA-N. The full InChI is InChI=1S/C21H27FN2/c1-6-11-18(7-2)20(14-23-5)17(4)24-15-19-16(3)12-9-8-10-13-21(19)22/h6-8,10-11,13-14,24H,4-5,9,12,15H2,1-3H3/b10-8-,11-6-,18-7+,19-16?,20-14+,21-13?.
What are the key properties of (3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine?
(3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine has a molecular weight of 326.46 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine is sourced from PubChem (CID 174005822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).