1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one

C35H22FNO2 — CID 5304851

IUPAC1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(F)cc2)c2ccccc2C12c1ccc3ccccc3c1Oc1ccc3ccccc3c12
InChIInChI=1S/C35H22FNO2/c36-25-17-13-22(14-18-25)21-37-30-12-6-5-11-28(30)35(34(37)38)29-19-15-24-8-2-4-10-27(24)33(29)39-31-20-16-23-7-1-3-9-26(23)32(31)35/h1-20H,21H2
InChIKeyXKMZTDATCQWFNS-UHFFFAOYSA-N
MW507.56 g/mol
LogP8.12
Rot. Bonds2

About 1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one

1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one (PubChem CID 5304851) has the molecular formula C35H22FNO2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one
PubChem CID5304851
Molecular FormulaC35H22FNO2
Molecular Weight507.56 g/mol
Exact Mass507.16
IUPAC Name1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(F)cc2)c2ccccc2C12c1ccc3ccccc3c1Oc1ccc3ccccc3c12
InChIInChI=1S/C35H22FNO2/c36-25-17-13-22(14-18-25)21-37-30-12-6-5-11-28(30)35(34(37)38)29-19-15-24-8-2-4-10-27(24)33(29)39-31-20-16-23-7-1-3-9-26(23)32(31)35/h1-20H,21H2
InChIKeyXKMZTDATCQWFNS-UHFFFAOYSA-N
XLogP8.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one with MolForge

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Related Compounds

(13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one
CID 42583446
2'-amino-1-[(4-fluorophenyl)methyl]-6'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299133
(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
CID 95862714
1'-benzoyl-5'-fluorospiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one
CID 14616686
(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1402881
1,3-bis[(4-fluorophenyl)methyl]perimidin-2-one
CID 1326394
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(pyridin-4-ylmethyl)indol-2-one
CID 7328364
1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(3-methylbut-2-enyl)indol-2-one
CID 132512055
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078067
(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40943701
2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868423

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one (CID 5304851) is 1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one is O=C1N(Cc2ccc(F)cc2)c2ccccc2C12c1ccc3ccccc3c1Oc1ccc3ccccc3c12.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one?
The InChIKey is XKMZTDATCQWFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22FNO2/c36-25-17-13-22(14-18-25)21-37-30-12-6-5-11-28(30)35(34(37)38)29-19-15-24-8-2-4-10-27(24)33(29)39-31-20-16-23-7-1-3-9-26(23)32(31)35/h1-20H,21H2.
What are the key properties of 1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one?
1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one has a molecular weight of 507.56 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one is sourced from PubChem (CID 5304851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).