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

C22H23FN6O2 — CID 162710960

IUPAC(16S)-23-amino-13-fluoro-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one
SMILESCN1Cc2nn(C)cc2-c2cnc(N)c(c2)N2CCOC[C@@H]2c2cc(F)ccc2C1=O
InChIInChI=1S/C22H23FN6O2/c1-27-11-18-17(10-28(2)26-18)13-7-19(21(24)25-9-13)29-5-6-31-12-20(29)16-8-14(23)3-4-15(16)22(27)30/h3-4,7-10,20H,5-6,11-12H2,1-2H3,(H2,24,25)/t20-/m1/s1
InChIKeyAOLCZBPXJZAKQQ-HXUWFJFHSA-N
MW422.46 g/mol
LogP2.37
Rot. Bonds

About (16S)-23-amino-13-fluoro-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[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-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[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 162710960) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is (16S)-23-amino-13-fluoro-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[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-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one
PubChem CID162710960
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name(16S)-23-amino-13-fluoro-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one
SMILESCN1Cc2nn(C)cc2-c2cnc(N)c(c2)N2CCOC[C@@H]2c2cc(F)ccc2C1=O
InChIInChI=1S/C22H23FN6O2/c1-27-11-18-17(10-28(2)26-18)13-7-19(21(24)25-9-13)29-5-6-31-12-20(29)16-8-14(23)3-4-15(16)22(27)30/h3-4,7-10,20H,5-6,11-12H2,1-2H3,(H2,24,25)/t20-/m1/s1
InChIKeyAOLCZBPXJZAKQQ-HXUWFJFHSA-N
XLogP2.37
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (16S)-23-amino-13-fluoro-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[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-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[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-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one (CID 162710960) is (16S)-23-amino-13-fluoro-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[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-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[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-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[20.3.1.02,6.010,15.016,21]hexacosa-1(26),2,5,10(15),11,13,22,24-octaen-9-one is CN1Cc2nn(C)cc2-c2cnc(N)c(c2)N2CCOC[C@@H]2c2cc(F)ccc2C1=O.
What is the InChIKey of (16S)-23-amino-13-fluoro-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[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 AOLCZBPXJZAKQQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-27-11-18-17(10-28(2)26-18)13-7-19(21(24)25-9-13)29-5-6-31-12-20(29)16-8-14(23)3-4-15(16)22(27)30/h3-4,7-10,20H,5-6,11-12H2,1-2H3,(H2,24,25)/t20-/m1/s1.
What are the key properties of (16S)-23-amino-13-fluoro-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[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-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[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 422.46 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-23-amino-13-fluoro-4,8-dimethyl-18-oxa-4,5,8,21,24-pentazapentacyclo[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 162710960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).