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

C22H24FN7O3 — CID 162710986

IUPAC(16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one
SMILESCOc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1COCCN1c1nc-2cnc1N
InChIInChI=1S/C22H24FN7O3/c1-28-10-16-18(22(32-3)29(2)27-16)15-9-25-19(24)20(26-15)30-6-7-33-11-17(30)14-8-12(23)4-5-13(14)21(28)31/h4-5,8-9,17H,6-7,10-11H2,1-3H3,(H2,24,25)/t17-/m1/s1
InChIKeyKNNQVJLSLYMALM-QGZVFWFLSA-N
MW453.48 g/mol
LogP1.77
Rot. Bonds1

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

(16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one (PubChem CID 162710986) has the molecular formula C22H24FN7O3 and a molecular weight of 453.48 g/mol. Its IUPAC name is (16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one.

Molecular Properties

Compound Name(16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one
PubChem CID162710986
Molecular FormulaC22H24FN7O3
Molecular Weight453.48 g/mol
Exact Mass453.19
IUPAC Name(16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one
SMILESCOc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1COCCN1c1nc-2cnc1N
InChIInChI=1S/C22H24FN7O3/c1-28-10-16-18(22(32-3)29(2)27-16)15-9-25-19(24)20(26-15)30-6-7-33-11-17(30)14-8-12(23)4-5-13(14)21(28)31/h4-5,8-9,17H,6-7,10-11H2,1-3H3,(H2,24,25)/t17-/m1/s1
InChIKeyKNNQVJLSLYMALM-QGZVFWFLSA-N
XLogP1.77
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one?
The IUPAC name of (16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one (CID 162710986) is (16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one.
What is the SMILES notation for (16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one?
The canonical SMILES for (16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one is COc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1COCCN1c1nc-2cnc1N.
What is the InChIKey of (16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one?
The InChIKey is KNNQVJLSLYMALM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24FN7O3/c1-28-10-16-18(22(32-3)29(2)27-16)15-9-25-19(24)20(26-15)30-6-7-33-11-17(30)14-8-12(23)4-5-13(14)21(28)31/h4-5,8-9,17H,6-7,10-11H2,1-3H3,(H2,24,25)/t17-/m1/s1.
What are the key properties of (16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one?
(16S)-23-amino-13-fluoro-3-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one has a molecular weight of 453.48 g/mol, XLogP of 1.77, 1 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-methoxy-4,8-dimethyl-18-oxa-4,5,8,21,24,26-hexazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(25),2,5,10(15),11,13,22(26),23-octaen-9-one is sourced from PubChem (CID 162710986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).