2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol

C22H22FN5O2 — CID 118003028

IUPAC2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol
SMILESCc1nn(CCO)c2c1-c1cnc3[nH]cc(c3n1)[C@H](C)c1cc(F)ccc1OCC2
InChIInChI=1S/C22H22FN5O2/c1-12-15-9-14(23)3-4-19(15)30-8-5-18-20(13(2)27-28(18)6-7-29)17-11-25-22-21(26-17)16(12)10-24-22/h3-4,9-12,29H,5-8H2,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyMCRQBROUCKTWIE-GFCCVEGCSA-N
MW407.45 g/mol
LogP3.35
Rot. Bonds2

About 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol

2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol (PubChem CID 118003028) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol.

Molecular Properties

Compound Name2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol
PubChem CID118003028
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol
SMILESCc1nn(CCO)c2c1-c1cnc3[nH]cc(c3n1)[C@H](C)c1cc(F)ccc1OCC2
InChIInChI=1S/C22H22FN5O2/c1-12-15-9-14(23)3-4-19(15)30-8-5-18-20(13(2)27-28(18)6-7-29)17-11-25-22-21(26-17)16(12)10-24-22/h3-4,9-12,29H,5-8H2,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyMCRQBROUCKTWIE-GFCCVEGCSA-N
XLogP3.35
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-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-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol?
The IUPAC name of 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol (CID 118003028) is 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol.
What is the SMILES notation for 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol?
The canonical SMILES for 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol is Cc1nn(CCO)c2c1-c1cnc3[nH]cc(c3n1)[C@H](C)c1cc(F)ccc1OCC2.
What is the InChIKey of 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol?
The InChIKey is MCRQBROUCKTWIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-12-15-9-14(23)3-4-19(15)30-8-5-18-20(13(2)27-28(18)6-7-29)17-11-25-22-21(26-17)16(12)10-24-22/h3-4,9-12,29H,5-8H2,1-2H3,(H,24,25)/t12-/m1/s1.
What are the key properties of 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol?
2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol has a molecular weight of 407.45 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16S)-13-fluoro-3,16-dimethyl-9-oxa-4,5,19,21,23-pentazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaen-5-yl]ethanol is sourced from PubChem (CID 118003028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).