(16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one

C21H23FN8O2 — CID 162710987

IUPAC(16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one
SMILESCc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1COCCN1c1nc-2nnc1N
InChIInChI=1S/C21H23FN8O2/c1-11-17-15(27-29(11)3)9-28(2)21(31)13-5-4-12(22)8-14(13)16-10-32-7-6-30(16)20-18(23)25-26-19(17)24-20/h4-5,8,16H,6-7,9-10H2,1-3H3,(H2,23,25)/t16-/m1/s1
InChIKeyXCLYOAXIJGPUOL-MRXNPFEDSA-N
MW438.47 g/mol
LogP1.47
Rot. Bonds

About (16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one

(16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one (PubChem CID 162710987) has the molecular formula C21H23FN8O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is (16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one.

Molecular Properties

Compound Name(16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one
PubChem CID162710987
Molecular FormulaC21H23FN8O2
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name(16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one
SMILESCc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1COCCN1c1nc-2nnc1N
InChIInChI=1S/C21H23FN8O2/c1-11-17-15(27-29(11)3)9-28(2)21(31)13-5-4-12(22)8-14(13)16-10-32-7-6-30(16)20-18(23)25-26-19(17)24-20/h4-5,8,16H,6-7,9-10H2,1-3H3,(H2,23,25)/t16-/m1/s1
InChIKeyXCLYOAXIJGPUOL-MRXNPFEDSA-N
XLogP1.47
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one?
The IUPAC name of (16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one (CID 162710987) is (16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one.
What is the SMILES notation for (16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one?
The canonical SMILES for (16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one is Cc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1COCCN1c1nc-2nnc1N.
What is the InChIKey of (16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one?
The InChIKey is XCLYOAXIJGPUOL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23FN8O2/c1-11-17-15(27-29(11)3)9-28(2)21(31)13-5-4-12(22)8-14(13)16-10-32-7-6-30(16)20-18(23)25-26-19(17)24-20/h4-5,8,16H,6-7,9-10H2,1-3H3,(H2,23,25)/t16-/m1/s1.
What are the key properties of (16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one?
(16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one has a molecular weight of 438.47 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-23-amino-13-fluoro-3,4,8-trimethyl-18-oxa-4,5,8,21,24,25,26-heptazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one is sourced from PubChem (CID 162710987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).