(E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine

C28H39FN6 — CID 145195881

IUPAC(E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine
SMILESC=CC(C)CN1CCC/C(=C\C=C(/N)NC2=NC=CCC2Cc2cc(F)c3[nH]n(C(C)C)c3c2)C1
InChIInChI=1S/C28H39FN6/c1-5-20(4)17-34-13-7-8-21(18-34)10-11-26(30)32-28-23(9-6-12-31-28)14-22-15-24(29)27-25(16-22)35(33-27)19(2)3/h5-6,10-12,15-16,19-20,23,33H,1,7-9,13-14,17-18,30H2,2-4H3,(H,31,32)/b21-10+,26-11+
InChIKeyKHMVMRLUFRYKCJ-JGQWKSRGSA-N
MW478.66 g/mol
LogP5.40
Rot. Bonds8

About (E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine

(E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine (PubChem CID 145195881) has the molecular formula C28H39FN6 and a molecular weight of 478.66 g/mol. Its IUPAC name is (E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine.

Molecular Properties

Compound Name(E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine
PubChem CID145195881
Molecular FormulaC28H39FN6
Molecular Weight478.66 g/mol
Exact Mass478.32
IUPAC Name(E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine
SMILESC=CC(C)CN1CCC/C(=C\C=C(/N)NC2=NC=CCC2Cc2cc(F)c3[nH]n(C(C)C)c3c2)C1
InChIInChI=1S/C28H39FN6/c1-5-20(4)17-34-13-7-8-21(18-34)10-11-26(30)32-28-23(9-6-12-31-28)14-22-15-24(29)27-25(16-22)35(33-27)19(2)3/h5-6,10-12,15-16,19-20,23,33H,1,7-9,13-14,17-18,30H2,2-4H3,(H,31,32)/b21-10+,26-11+
InChIKeyKHMVMRLUFRYKCJ-JGQWKSRGSA-N
XLogP5.40
TPSA74.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine?
The IUPAC name of (E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine (CID 145195881) is (E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine.
What is the SMILES notation for (E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine?
The canonical SMILES for (E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine is C=CC(C)CN1CCC/C(=C\C=C(/N)NC2=NC=CCC2Cc2cc(F)c3[nH]n(C(C)C)c3c2)C1.
What is the InChIKey of (E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine?
The InChIKey is KHMVMRLUFRYKCJ-JGQWKSRGSA-N. The full InChI is InChI=1S/C28H39FN6/c1-5-20(4)17-34-13-7-8-21(18-34)10-11-26(30)32-28-23(9-6-12-31-28)14-22-15-24(29)27-25(16-22)35(33-27)19(2)3/h5-6,10-12,15-16,19-20,23,33H,1,7-9,13-14,17-18,30H2,2-4H3,(H,31,32)/b21-10+,26-11+.
What are the key properties of (E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine?
(E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine has a molecular weight of 478.66 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-1-N'-[3-[(5-fluoro-8-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-3,4-dihydropyridin-2-yl]-3-[1-(2-methylbut-3-enyl)piperidin-3-ylidene]prop-1-ene-1,1-diamine is sourced from PubChem (CID 145195881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).