(3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one

C40H26FNO2 — CID 139193078

IUPAC(3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one
SMILESCc1ccc2c(c1)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)c1c-2oc2c1c(-c1ccc(F)cc1)cc1ccccc12
InChIInChI=1S/C40H26FNO2/c1-24-15-20-30-33(21-24)40(32-13-7-8-14-34(32)42(39(40)43)23-25-9-3-2-4-10-25)36-35-31(26-16-18-28(41)19-17-26)22-27-11-5-6-12-29(27)37(35)44-38(30)36/h2-22H,23H2,1H3/t40-/m1/s1
InChIKeyBGSXAXCDSBORRO-RRHRGVEJSA-N
MW571.65 g/mol
LogP9.56
Rot. Bonds3

About (3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one

(3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one (PubChem CID 139193078) has the molecular formula C40H26FNO2 and a molecular weight of 571.65 g/mol. Its IUPAC name is (3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one.

Molecular Properties

Compound Name(3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one
PubChem CID139193078
Molecular FormulaC40H26FNO2
Molecular Weight571.65 g/mol
Exact Mass571.19
IUPAC Name(3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one
SMILESCc1ccc2c(c1)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)c1c-2oc2c1c(-c1ccc(F)cc1)cc1ccccc12
InChIInChI=1S/C40H26FNO2/c1-24-15-20-30-33(21-24)40(32-13-7-8-14-34(32)42(39(40)43)23-25-9-3-2-4-10-25)36-35-31(26-16-18-28(41)19-17-26)22-27-11-5-6-12-29(27)37(35)44-38(30)36/h2-22H,23H2,1H3/t40-/m1/s1
InChIKeyBGSXAXCDSBORRO-RRHRGVEJSA-N
XLogP9.56
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one?
The IUPAC name of (3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one (CID 139193078) is (3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one.
What is the SMILES notation for (3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one?
The canonical SMILES for (3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one is Cc1ccc2c(c1)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)c1c-2oc2c1c(-c1ccc(F)cc1)cc1ccccc12.
What is the InChIKey of (3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one?
The InChIKey is BGSXAXCDSBORRO-RRHRGVEJSA-N. The full InChI is InChI=1S/C40H26FNO2/c1-24-15-20-30-33(21-24)40(32-13-7-8-14-34(32)42(39(40)43)23-25-9-3-2-4-10-25)36-35-31(26-16-18-28(41)19-17-26)22-27-11-5-6-12-29(27)37(35)44-38(30)36/h2-22H,23H2,1H3/t40-/m1/s1.
What are the key properties of (3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one?
(3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one has a molecular weight of 571.65 g/mol, XLogP of 9.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one is sourced from PubChem (CID 139193078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).