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

C35H20FNO3 — CID 14616686

IUPAC1'-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
SMILESO=C(c1ccccc1)N1C(=O)C2(c3cc(F)ccc31)c1ccc3ccccc3c1Oc1c2ccc2ccccc12
InChIInChI=1S/C35H20FNO3/c36-24-16-19-30-29(20-24)35(34(39)37(30)33(38)23-10-2-1-3-11-23)27-17-14-21-8-4-6-12-25(21)31(27)40-32-26-13-7-5-9-22(26)15-18-28(32)35/h1-20H
InChIKeyYUOGCCGVQLZYRZ-UHFFFAOYSA-N
MW521.55 g/mol
LogP7.76
Rot. Bonds1

About 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

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 (PubChem CID 14616686) has the molecular formula C35H20FNO3 and a molecular weight of 521.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-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
PubChem CID14616686
Molecular FormulaC35H20FNO3
Molecular Weight521.55 g/mol
Exact Mass521.14
IUPAC Name1'-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
SMILESO=C(c1ccccc1)N1C(=O)C2(c3cc(F)ccc31)c1ccc3ccccc3c1Oc1c2ccc2ccccc12
InChIInChI=1S/C35H20FNO3/c36-24-16-19-30-29(20-24)35(34(39)37(30)33(38)23-10-2-1-3-11-23)27-17-14-21-8-4-6-12-25(21)31(27)40-32-26-13-7-5-9-22(26)15-18-28(32)35/h1-20H
InChIKeyYUOGCCGVQLZYRZ-UHFFFAOYSA-N
XLogP7.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
spiro[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-13,9'-fluorene]
CID 126729461
5-fluoro-3-hydroxy-1-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 151072238
(5R)-1-benzoyl-5-ethyl-3-(3-fluorobenzoyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 41003640
2'-(9,9'-spirobi[fluorene]-2-yl)spiro[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-13,9'-fluorene]
CID 170034318
4-(trifluoromethyl)spiro[1H-indole-3,13'-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]-2-one
CID 14616685
(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
10-spiro[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-13,9'-fluorene]-2'-ylphenoxazine
CID 135229425
(3R)-5-fluoro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[(1R)-1-phenylprop-2-enyl]indol-2-one
CID 138985077
(3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one
CID 102267362
1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 3708418
(2R)-3-benzoyl-1'-[(3-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186378

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccccc1)N1C(=O)C2(c3cc(F)ccc31)c1ccc3ccccc3c1Oc1c2ccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is YUOGCCGVQLZYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20FNO3/c36-24-16-19-30-29(20-24)35(34(39)37(30)33(38)23-10-2-1-3-11-23)27-17-14-21-8-4-6-12-25(21)31(27)40-32-26-13-7-5-9-22(26)15-18-28(32)35/h1-20H.
What are the key properties of 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?
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 has a molecular weight of 521.55 g/mol, XLogP of 7.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14616686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).