(3S)-1'-benzyl-5'-fluoro-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

C40H25F2NO2 — CID 139193076

IUPAC(3S)-1'-benzyl-5'-fluoro-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)c3ccc(F)cc31)c1c-2oc2c1c(-c1ccc(F)cc1)cc1ccccc12
InChIInChI=1S/C40H25F2NO2/c1-23-11-17-30-32(19-23)40(33-21-28(42)16-18-34(33)43(39(40)44)22-24-7-3-2-4-8-24)36-35-31(25-12-14-27(41)15-13-25)20-26-9-5-6-10-29(26)37(35)45-38(30)36/h2-21H,22H2,1H3/t40-/m0/s1
InChIKeyUQOTWGDRCMBKBI-FAIXQHPJSA-N
MW589.64 g/mol
LogP9.70
Rot. Bonds3

About (3S)-1'-benzyl-5'-fluoro-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-5'-fluoro-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 139193076) has the molecular formula C40H25F2NO2 and a molecular weight of 589.64 g/mol. Its IUPAC name is (3S)-1'-benzyl-5'-fluoro-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-5'-fluoro-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 CID139193076
Molecular FormulaC40H25F2NO2
Molecular Weight589.64 g/mol
Exact Mass589.19
IUPAC Name(3S)-1'-benzyl-5'-fluoro-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)c3ccc(F)cc31)c1c-2oc2c1c(-c1ccc(F)cc1)cc1ccccc12
InChIInChI=1S/C40H25F2NO2/c1-23-11-17-30-32(19-23)40(33-21-28(42)16-18-34(33)43(39(40)44)22-24-7-3-2-4-8-24)36-35-31(25-12-14-27(41)15-13-25)20-26-9-5-6-10-29(26)37(35)45-38(30)36/h2-21H,22H2,1H3/t40-/m0/s1
InChIKeyUQOTWGDRCMBKBI-FAIXQHPJSA-N
XLogP9.70
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-1'-benzyl-5'-fluoro-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-5'-fluoro-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-5'-fluoro-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 139193076) is (3S)-1'-benzyl-5'-fluoro-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-5'-fluoro-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-5'-fluoro-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)c3ccc(F)cc31)c1c-2oc2c1c(-c1ccc(F)cc1)cc1ccccc12.
What is the InChIKey of (3S)-1'-benzyl-5'-fluoro-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 UQOTWGDRCMBKBI-FAIXQHPJSA-N. The full InChI is InChI=1S/C40H25F2NO2/c1-23-11-17-30-32(19-23)40(33-21-28(42)16-18-34(33)43(39(40)44)22-24-7-3-2-4-8-24)36-35-31(25-12-14-27(41)15-13-25)20-26-9-5-6-10-29(26)37(35)45-38(30)36/h2-21H,22H2,1H3/t40-/m0/s1.
What are the key properties of (3S)-1'-benzyl-5'-fluoro-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-5'-fluoro-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 589.64 g/mol, XLogP of 9.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-benzyl-5'-fluoro-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 139193076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).