(2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide

C28H30FN3O2 — CID 143674335

IUPAC(2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide
SMILESC=C/C(C(=O)NCC)=C(\C=C/C)CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31O2
InChIInChI=1S/C28H30FN3O2/c1-4-7-19(24(5-2)26(33)30-6-3)12-14-27-15-13-21-16-25-20(17-28(21,27)34-27)18-31-32(25)23-10-8-22(29)9-11-23/h4-5,7-11,16,18H,2,6,12-15,17H2,1,3H3,(H,30,33)/b7-4-,24-19-/t27-,28?/m0/s1
InChIKeyDLDXPPNESGUQOS-YXSXUDQUSA-N
MW459.57 g/mol
LogP5.23
Rot. Bonds8

About (2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide

(2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide (PubChem CID 143674335) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide
PubChem CID143674335
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name(2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide
SMILESC=C/C(C(=O)NCC)=C(\C=C/C)CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31O2
InChIInChI=1S/C28H30FN3O2/c1-4-7-19(24(5-2)26(33)30-6-3)12-14-27-15-13-21-16-25-20(17-28(21,27)34-27)18-31-32(25)23-10-8-22(29)9-11-23/h4-5,7-11,16,18H,2,6,12-15,17H2,1,3H3,(H,30,33)/b7-4-,24-19-/t27-,28?/m0/s1
InChIKeyDLDXPPNESGUQOS-YXSXUDQUSA-N
XLogP5.23
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide with MolForge

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Related Compounds

2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol
CID 143661706
methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
CID 143674290
4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 75019941
[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol
CID 67475182
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide
CID 58980174
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
N-[[(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9-hexahydrocyclohepta[f]indazol-5-yl]methyl]pent-4-enamide;sulfane
CID 142819400
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-propylbenzamide
CID 24945619
(2S,4R,4'aS)-4-ethenyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 11302609
(4aS,5R)-5-[2-(2-ethylphenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 123659258
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide?
The IUPAC name of (2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide (CID 143674335) is (2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide is C=C/C(C(=O)NCC)=C(\C=C/C)CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31O2.
What is the InChIKey of (2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide?
The InChIKey is DLDXPPNESGUQOS-YXSXUDQUSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-4-7-19(24(5-2)26(33)30-6-3)12-14-27-15-13-21-16-25-20(17-28(21,27)34-27)18-31-32(25)23-10-8-22(29)9-11-23/h4-5,7-11,16,18H,2,6,12-15,17H2,1,3H3,(H,30,33)/b7-4-,24-19-/t27-,28?/m0/s1.
What are the key properties of (2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide?
(2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide has a molecular weight of 459.57 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide is sourced from PubChem (CID 143674335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).