7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile

C31H32FN3O2 — CID 148989065

IUPAC7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CC1=C2C(=O)c2cc(F)c(N3CCC(N4CCCC4)CC3)cc2C12CCOCC2
InChIInChI=1S/C31H32FN3O2/c32-27-17-24-25(18-28(27)35-11-5-22(6-12-35)34-9-1-2-10-34)31(7-13-37-14-8-31)26-16-21-15-20(19-33)3-4-23(21)29(26)30(24)36/h3-4,15,17-18,22H,1-2,5-14,16H2
InChIKeyPXIKDFNWICDACJ-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.02
Rot. Bonds2

About 7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile

7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile (PubChem CID 148989065) has the molecular formula C31H32FN3O2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile.

Molecular Properties

Compound Name7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile
PubChem CID148989065
Molecular FormulaC31H32FN3O2
Molecular Weight497.61 g/mol
Exact Mass497.25
IUPAC Name7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CC1=C2C(=O)c2cc(F)c(N3CCC(N4CCCC4)CC3)cc2C12CCOCC2
InChIInChI=1S/C31H32FN3O2/c32-27-17-24-25(18-28(27)35-11-5-22(6-12-35)34-9-1-2-10-34)31(7-13-37-14-8-31)26-16-21-15-20(19-33)3-4-23(21)29(26)30(24)36/h3-4,15,17-18,22H,1-2,5-14,16H2
InChIKeyPXIKDFNWICDACJ-UHFFFAOYSA-N
XLogP5.02
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile with MolForge

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Related Compounds

tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate
CID 147724788
8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile
CID 147282975
7-ethenyl-10,10-dimethyl-8-morpholin-4-yl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147714157
8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147695445
8-(4-cyclobutylpiperazin-1-yl)-7-(2-methoxyethoxy)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147139191
9-bromo-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5,11b-dihydro-4aH-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
CID 135211267
10,10-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-7-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 148756850
7-ethyl-8-[4-(3-hydroxypropyl)piperidin-1-yl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 148910655
3-methanimidoyl-11-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[5H-benzo[b]carbazole-6,4'-oxane]-9-carbonitrile
CID 147115561
9-bromo-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834703
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile
CID 66834862
7-ethyl-8-(4-hydroxyiminopiperidin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 160531350

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile?
The IUPAC name of 7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile (CID 148989065) is 7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile.
What is the SMILES notation for 7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile?
The canonical SMILES for 7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile is N#Cc1ccc2c(c1)CC1=C2C(=O)c2cc(F)c(N3CCC(N4CCCC4)CC3)cc2C12CCOCC2.
What is the InChIKey of 7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile?
The InChIKey is PXIKDFNWICDACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O2/c32-27-17-24-25(18-28(27)35-11-5-22(6-12-35)34-9-1-2-10-34)31(7-13-37-14-8-31)26-16-21-15-20(19-33)3-4-23(21)29(26)30(24)36/h3-4,15,17-18,22H,1-2,5-14,16H2.
What are the key properties of 7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile?
7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile has a molecular weight of 497.61 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile is sourced from PubChem (CID 148989065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).