(1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one

C30H40FN5O3 — CID 134187195

IUPAC(1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one
SMILESC=C(OC)C(=O)/C(=N\N(C)C1=C(F)C=C(N2CCCCOCC2)CC=C1)c1ccnn1C(/C=C\CC)=C/CC
InChIInChI=1S/C30H40FN5O3/c1-6-8-13-24(12-7-2)36-28(16-17-32-36)29(30(37)23(3)38-5)33-34(4)27-15-11-14-25(22-26(27)31)35-18-9-10-20-39-21-19-35/h8,11-13,15-17,22H,3,6-7,9-10,14,18-21H2,1-2,4-5H3/b13-8-,24-12+,33-29-
InChIKeyNHACIUCFGMVAJK-MZGCATHMSA-N
MW537.68 g/mol
LogP5.60
Rot. Bonds11

About (1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one

(1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one (PubChem CID 134187195) has the molecular formula C30H40FN5O3 and a molecular weight of 537.68 g/mol. Its IUPAC name is (1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one
PubChem CID134187195
Molecular FormulaC30H40FN5O3
Molecular Weight537.68 g/mol
Exact Mass537.31
IUPAC Name(1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one
SMILESC=C(OC)C(=O)/C(=N\N(C)C1=C(F)C=C(N2CCCCOCC2)CC=C1)c1ccnn1C(/C=C\CC)=C/CC
InChIInChI=1S/C30H40FN5O3/c1-6-8-13-24(12-7-2)36-28(16-17-32-36)29(30(37)23(3)38-5)33-34(4)27-15-11-14-25(22-26(27)31)35-18-9-10-20-39-21-19-35/h8,11-13,15-17,22H,3,6-7,9-10,14,18-21H2,1-2,4-5H3/b13-8-,24-12+,33-29-
InChIKeyNHACIUCFGMVAJK-MZGCATHMSA-N
XLogP5.60
TPSA72.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one?
The IUPAC name of (1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one (CID 134187195) is (1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one.
What is the SMILES notation for (1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one?
The canonical SMILES for (1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one is C=C(OC)C(=O)/C(=N\N(C)C1=C(F)C=C(N2CCCCOCC2)CC=C1)c1ccnn1C(/C=C\CC)=C/CC.
What is the InChIKey of (1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one?
The InChIKey is NHACIUCFGMVAJK-MZGCATHMSA-N. The full InChI is InChI=1S/C30H40FN5O3/c1-6-8-13-24(12-7-2)36-28(16-17-32-36)29(30(37)23(3)38-5)33-34(4)27-15-11-14-25(22-26(27)31)35-18-9-10-20-39-21-19-35/h8,11-13,15-17,22H,3,6-7,9-10,14,18-21H2,1-2,4-5H3/b13-8-,24-12+,33-29-.
What are the key properties of (1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one?
(1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one has a molecular weight of 537.68 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one is sourced from PubChem (CID 134187195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).