(16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene

C30H36FN11O — CID 156835988

IUPAC(16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene
SMILESC[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(-c2ccc(CN4CCN(CCF)CC4)n2C)nn31
InChIInChI=1S/C30H36FN11O/c1-20-7-15-43-30-23(18-34-39(30)3)29-32-9-6-26(36-29)35-27-16-25-22(17-33-27)28(37-42(20)25)24-5-4-21(38(24)2)19-41-13-11-40(10-8-31)12-14-41/h4-6,9,16-18,20H,7-8,10-15,19H2,1-3H3,(H,32,33,35,36)/t20-/m0/s1
InChIKeyIBTYGAJANSGUIO-FQEVSTJZSA-N
MW585.69 g/mol
LogP3.80
Rot. Bonds5

About (16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene

(16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene (PubChem CID 156835988) has the molecular formula C30H36FN11O and a molecular weight of 585.69 g/mol. Its IUPAC name is (16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene.

Molecular Properties

Compound Name(16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene
PubChem CID156835988
Molecular FormulaC30H36FN11O
Molecular Weight585.69 g/mol
Exact Mass585.31
IUPAC Name(16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene
SMILESC[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(-c2ccc(CN4CCN(CCF)CC4)n2C)nn31
InChIInChI=1S/C30H36FN11O/c1-20-7-15-43-30-23(18-34-39(30)3)29-32-9-6-26(36-29)35-27-16-25-22(17-33-27)28(37-42(20)25)24-5-4-21(38(24)2)19-41-13-11-40(10-8-31)12-14-41/h4-6,9,16-18,20H,7-8,10-15,19H2,1-3H3,(H,32,33,35,36)/t20-/m0/s1
InChIKeyIBTYGAJANSGUIO-FQEVSTJZSA-N
XLogP3.80
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Analyze (16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene?
The IUPAC name of (16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene (CID 156835988) is (16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene.
What is the SMILES notation for (16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene?
The canonical SMILES for (16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene is C[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(-c2ccc(CN4CCN(CCF)CC4)n2C)nn31.
What is the InChIKey of (16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene?
The InChIKey is IBTYGAJANSGUIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H36FN11O/c1-20-7-15-43-30-23(18-34-39(30)3)29-32-9-6-26(36-29)35-27-16-25-22(17-33-27)28(37-42(20)25)24-5-4-21(38(24)2)19-41-13-11-40(10-8-31)12-14-41/h4-6,9,16-18,20H,7-8,10-15,19H2,1-3H3,(H,32,33,35,36)/t20-/m0/s1.
What are the key properties of (16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene?
(16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene has a molecular weight of 585.69 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene is sourced from PubChem (CID 156835988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).