2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol

C23H23FN4O2 — CID 118002850

IUPAC2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol
SMILESCc1nn(CCO)c2c1-c1cnc3[nH]cc(c3c1)[C@H](C)c1cc(F)ccc1OCC2
InChIInChI=1S/C23H23FN4O2/c1-13-17-10-16(24)3-4-21(17)30-8-5-20-22(14(2)27-28(20)6-7-29)15-9-18-19(13)12-26-23(18)25-11-15/h3-4,9-13,29H,5-8H2,1-2H3,(H,25,26)/t13-/m1/s1
InChIKeyNJSZNBCGTXJKOP-CYBMUJFWSA-N
MW406.46 g/mol
LogP3.95
Rot. Bonds2

About 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol

2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol (PubChem CID 118002850) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol.

Molecular Properties

Compound Name2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol
PubChem CID118002850
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol
SMILESCc1nn(CCO)c2c1-c1cnc3[nH]cc(c3c1)[C@H](C)c1cc(F)ccc1OCC2
InChIInChI=1S/C23H23FN4O2/c1-13-17-10-16(24)3-4-21(17)30-8-5-20-22(14(2)27-28(20)6-7-29)15-9-18-19(13)12-26-23(18)25-11-15/h3-4,9-13,29H,5-8H2,1-2H3,(H,25,26)/t13-/m1/s1
InChIKeyNJSZNBCGTXJKOP-CYBMUJFWSA-N
XLogP3.95
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol?
The IUPAC name of 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol (CID 118002850) is 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol.
What is the SMILES notation for 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol?
The canonical SMILES for 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol is Cc1nn(CCO)c2c1-c1cnc3[nH]cc(c3c1)[C@H](C)c1cc(F)ccc1OCC2.
What is the InChIKey of 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol?
The InChIKey is NJSZNBCGTXJKOP-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-13-17-10-16(24)3-4-21(17)30-8-5-20-22(14(2)27-28(20)6-7-29)15-9-18-19(13)12-26-23(18)25-11-15/h3-4,9-13,29H,5-8H2,1-2H3,(H,25,26)/t13-/m1/s1.
What are the key properties of 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol?
2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol has a molecular weight of 406.46 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21-tetrazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10(15),11,13,17,20(24),21-nonaen-5-yl]ethanol is sourced from PubChem (CID 118002850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).