(4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one

C36H30F4N4O2 — CID 157256714

IUPAC(4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one
SMILESO=C1C(c2ccc3cccc4c3c2NC2(CC(F)CC(F)C2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NC1(CC(F)CC(F)C1)N3
InChIInChI=1S/C36H30F4N4O2/c37-19-11-20(38)14-35(13-19)41-25-5-1-3-17-7-9-23(31(43-35)27(17)25)29-33(45)30(34(29)46)24-10-8-18-4-2-6-26-28(18)32(24)44-36(42-26)15-21(39)12-22(40)16-36/h1-10,19-22,41-43,45H,11-16H2/b30-24-
InChIKeyVQCRNAMREJDOFB-KRUMMXJUSA-N
MW626.65 g/mol
LogP6.69
Rot. Bonds1

About (4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one

(4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one (PubChem CID 157256714) has the molecular formula C36H30F4N4O2 and a molecular weight of 626.65 g/mol. Its IUPAC name is (4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one
PubChem CID157256714
Molecular FormulaC36H30F4N4O2
Molecular Weight626.65 g/mol
Exact Mass626.23
IUPAC Name(4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one
SMILESO=C1C(c2ccc3cccc4c3c2NC2(CC(F)CC(F)C2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NC1(CC(F)CC(F)C1)N3
InChIInChI=1S/C36H30F4N4O2/c37-19-11-20(38)14-35(13-19)41-25-5-1-3-17-7-9-23(31(43-35)27(17)25)29-33(45)30(34(29)46)24-10-8-18-4-2-6-26-28(18)32(24)44-36(42-26)15-21(39)12-22(40)16-36/h1-10,19-22,41-43,45H,11-16H2/b30-24-
InChIKeyVQCRNAMREJDOFB-KRUMMXJUSA-N
XLogP6.69
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Related Compounds

(4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one
CID 159771736
3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane
CID 158562210
(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one
CID 155277459
CID 160551563
CID 160551563
3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one
CID 161464856
(4E)-2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)-4-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-6-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 171729385
(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,5'-indeno[1,2-b]pyridine]-4-yl-4-spiro[1H-perimidine-2,5'-indeno[1,2-b]pyridine]-4-ylidenecyclobut-2-en-1-one
CID 155639652
2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobutane-1,3-dione
CID 90732046
(4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one
CID 139493324
N-[5-[(3E)-3-(3',5'-dimethylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-1,3,3-trimethyl-2H-indol-6-yl]acetamide
CID 155176195
(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-yl-4-spiro[1H-perimidine-2,10'-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]-4-ylidenecyclobut-2-en-1-one
CID 155639663
(4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one
CID 171731385

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one (CID 157256714) is (4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one is O=C1C(c2ccc3cccc4c3c2NC2(CC(F)CC(F)C2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NC1(CC(F)CC(F)C1)N3.
What is the InChIKey of (4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
The InChIKey is VQCRNAMREJDOFB-KRUMMXJUSA-N. The full InChI is InChI=1S/C36H30F4N4O2/c37-19-11-20(38)14-35(13-19)41-25-5-1-3-17-7-9-23(31(43-35)27(17)25)29-33(45)30(34(29)46)24-10-8-18-4-2-6-26-28(18)32(24)44-36(42-26)15-21(39)12-22(40)16-36/h1-10,19-22,41-43,45H,11-16H2/b30-24-.
What are the key properties of (4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one?
(4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one has a molecular weight of 626.65 g/mol, XLogP of 6.69, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 157256714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).