(3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one

C26H39FN2O — CID 143345384

IUPAC(3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one
SMILESC=C(C)/C=C(\C=C/C)CNC(=CCC)C(=C)/C=C(/C(C)=O)N(C)/C(C)=C(/F)C(C)C
InChIInChI=1S/C26H39FN2O/c1-11-13-23(15-18(3)4)17-28-24(14-12-2)20(7)16-25(22(9)30)29(10)21(8)26(27)19(5)6/h11,13-16,19,28H,3,7,12,17H2,1-2,4-6,8-10H3/b13-11-,23-15+,24-14?,25-16-,26-21+
InChIKeyGPSWRKIILZTHSI-KBWCUPTNSA-N
MW414.61 g/mol
LogP6.77
Rot. Bonds12

About (3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one

(3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one (PubChem CID 143345384) has the molecular formula C26H39FN2O and a molecular weight of 414.61 g/mol. Its IUPAC name is (3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one.

Molecular Properties

Compound Name(3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one
PubChem CID143345384
Molecular FormulaC26H39FN2O
Molecular Weight414.61 g/mol
Exact Mass414.30
IUPAC Name(3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one
SMILESC=C(C)/C=C(\C=C/C)CNC(=CCC)C(=C)/C=C(/C(C)=O)N(C)/C(C)=C(/F)C(C)C
InChIInChI=1S/C26H39FN2O/c1-11-13-23(15-18(3)4)17-28-24(14-12-2)20(7)16-25(22(9)30)29(10)21(8)26(27)19(5)6/h11,13-16,19,28H,3,7,12,17H2,1-2,4-6,8-10H3/b13-11-,23-15+,24-14?,25-16-,26-21+
InChIKeyGPSWRKIILZTHSI-KBWCUPTNSA-N
XLogP6.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one?
The IUPAC name of (3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one (CID 143345384) is (3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one.
What is the SMILES notation for (3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one?
The canonical SMILES for (3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one is C=C(C)/C=C(\C=C/C)CNC(=CCC)C(=C)/C=C(/C(C)=O)N(C)/C(C)=C(/F)C(C)C.
What is the InChIKey of (3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one?
The InChIKey is GPSWRKIILZTHSI-KBWCUPTNSA-N. The full InChI is InChI=1S/C26H39FN2O/c1-11-13-23(15-18(3)4)17-28-24(14-12-2)20(7)16-25(22(9)30)29(10)21(8)26(27)19(5)6/h11,13-16,19,28H,3,7,12,17H2,1-2,4-6,8-10H3/b13-11-,23-15+,24-14?,25-16-,26-21+.
What are the key properties of (3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one?
(3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one has a molecular weight of 414.61 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one is sourced from PubChem (CID 143345384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).