(3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine

C30H36FN3O — CID 171832173

IUPAC(3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine
SMILESCOc1cc(F)cc(N/C(C)=C/C(N)=C\C(=C(C)C)C(NC2Cc3ccccc3C2)=C2CCC2)c1
InChIInChI=1S/C30H36FN3O/c1-19(2)29(17-25(32)12-20(3)33-27-15-24(31)16-28(18-27)35-4)30(21-10-7-11-21)34-26-13-22-8-5-6-9-23(22)14-26/h5-6,8-9,12,15-18,26,33-34H,7,10-11,13-14,32H2,1-4H3/b20-12+,25-17+
InChIKeyUOKOPVZPJHEFFW-HDPMRWKWSA-N
MW473.64 g/mol
LogP6.52
Rot. Bonds8

About (3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine

(3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine (PubChem CID 171832173) has the molecular formula C30H36FN3O and a molecular weight of 473.64 g/mol. Its IUPAC name is (3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine.

Molecular Properties

Compound Name(3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine
PubChem CID171832173
Molecular FormulaC30H36FN3O
Molecular Weight473.64 g/mol
Exact Mass473.28
IUPAC Name(3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine
SMILESCOc1cc(F)cc(N/C(C)=C/C(N)=C\C(=C(C)C)C(NC2Cc3ccccc3C2)=C2CCC2)c1
InChIInChI=1S/C30H36FN3O/c1-19(2)29(17-25(32)12-20(3)33-27-15-24(31)16-28(18-27)35-4)30(21-10-7-11-21)34-26-13-22-8-5-6-9-23(22)14-26/h5-6,8-9,12,15-18,26,33-34H,7,10-11,13-14,32H2,1-4H3/b20-12+,25-17+
InChIKeyUOKOPVZPJHEFFW-HDPMRWKWSA-N
XLogP6.52
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine?
The IUPAC name of (3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine (CID 171832173) is (3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine.
What is the SMILES notation for (3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine?
The canonical SMILES for (3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine is COc1cc(F)cc(N/C(C)=C/C(N)=C\C(=C(C)C)C(NC2Cc3ccccc3C2)=C2CCC2)c1.
What is the InChIKey of (3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine?
The InChIKey is UOKOPVZPJHEFFW-HDPMRWKWSA-N. The full InChI is InChI=1S/C30H36FN3O/c1-19(2)29(17-25(32)12-20(3)33-27-15-24(31)16-28(18-27)35-4)30(21-10-7-11-21)34-26-13-22-8-5-6-9-23(22)14-26/h5-6,8-9,12,15-18,26,33-34H,7,10-11,13-14,32H2,1-4H3/b20-12+,25-17+.
What are the key properties of (3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine?
(3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine has a molecular weight of 473.64 g/mol, XLogP of 6.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-cyclobutylidene-1-N-(2,3-dihydro-1H-inden-2-yl)-6-N-(3-fluoro-5-methoxyphenyl)-2-propan-2-ylidenehepta-3,5-diene-1,4,6-triamine is sourced from PubChem (CID 171832173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).