[(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate

C28H29FN2O4 — CID 95369235

IUPAC[(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)O/N=c1\oc2cc3c(cc2c2c1CCCC2)CCC1(CCCCC1)O3
InChIInChI=1S/C28H29FN2O4/c29-19-8-10-20(11-9-19)30-27(32)35-31-26-22-7-3-2-6-21(22)23-16-18-12-15-28(13-4-1-5-14-28)34-24(18)17-25(23)33-26/h8-11,16-17H,1-7,12-15H2,(H,30,32)/b31-26-
InChIKeyJQURJDFKHCUWRS-ZXPTYKNPSA-N
MW476.55 g/mol
LogP6.54
Rot. Bonds2

About [(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate

[(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate (PubChem CID 95369235) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is [(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate
PubChem CID95369235
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name[(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)O/N=c1\oc2cc3c(cc2c2c1CCCC2)CCC1(CCCCC1)O3
InChIInChI=1S/C28H29FN2O4/c29-19-8-10-20(11-9-19)30-27(32)35-31-26-22-7-3-2-6-21(22)23-16-18-12-15-28(13-4-1-5-14-28)34-24(18)17-25(23)33-26/h8-11,16-17H,1-7,12-15H2,(H,30,32)/b31-26-
InChIKeyJQURJDFKHCUWRS-ZXPTYKNPSA-N
XLogP6.54
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate
CID 95369238
1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 95369246
(5R)-3'-methylspiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-one
CID 43912854
1-amino-N-(4-fluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119261942
methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate
CID 91637116
2-(4-fluorophenyl)-N-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-yl)acetamide
CID 24899958
[(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate
CID 5466258
(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide
CID 126476223
N-(4-fluorophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 597007
4-(carbamoylamino)-N-[[1-(4-fluorophenyl)cyclohexyl]methyl]benzamide
CID 60571999
4-fluoro-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24647250
N-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxamide
CID 172890789

Frequently Asked Questions

What is the IUPAC name of [(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate?
The IUPAC name of [(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate (CID 95369235) is [(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate?
The canonical SMILES for [(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate is O=C(Nc1ccc(F)cc1)O/N=c1\oc2cc3c(cc2c2c1CCCC2)CCC1(CCCCC1)O3.
What is the InChIKey of [(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate?
The InChIKey is JQURJDFKHCUWRS-ZXPTYKNPSA-N. The full InChI is InChI=1S/C28H29FN2O4/c29-19-8-10-20(11-9-19)30-27(32)35-31-26-22-7-3-2-6-21(22)23-16-18-12-15-28(13-4-1-5-14-28)34-24(18)17-25(23)33-26/h8-11,16-17H,1-7,12-15H2,(H,30,32)/b31-26-.
What are the key properties of [(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate?
[(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate has a molecular weight of 476.55 g/mol, XLogP of 6.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylideneamino] N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 95369235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).