(20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine

C23H21FN6O — CID 166833408

IUPAC(20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@@H](C)c1cc(F)ccc1-c1nccnc1C2
InChIInChI=1S/C23H21FN6O/c1-3-30-22-14(12-29-30)8-19-21(27-7-6-26-19)17-5-4-16(24)10-18(17)13(2)31-20-9-15(22)11-28-23(20)25/h4-7,9-13H,3,8H2,1-2H3,(H2,25,28)/t13-/m0/s1
InChIKeyXUAGWTULWZJJGA-ZDUSSCGKSA-N
MW416.46 g/mol
LogP4.19
Rot. Bonds1

About (20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine

(20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine (PubChem CID 166833408) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is (20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine.

Molecular Properties

Compound Name(20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine
PubChem CID166833408
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name(20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@@H](C)c1cc(F)ccc1-c1nccnc1C2
InChIInChI=1S/C23H21FN6O/c1-3-30-22-14(12-29-30)8-19-21(27-7-6-26-19)17-5-4-16(24)10-18(17)13(2)31-20-9-15(22)11-28-23(20)25/h4-7,9-13H,3,8H2,1-2H3,(H2,25,28)/t13-/m0/s1
InChIKeyXUAGWTULWZJJGA-ZDUSSCGKSA-N
XLogP4.19
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine?
The IUPAC name of (20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine (CID 166833408) is (20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine.
What is the SMILES notation for (20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine?
The canonical SMILES for (20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine is CCn1ncc2c1-c1cnc(N)c(c1)O[C@@H](C)c1cc(F)ccc1-c1nccnc1C2.
What is the InChIKey of (20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine?
The InChIKey is XUAGWTULWZJJGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-3-30-22-14(12-29-30)8-19-21(27-7-6-26-19)17-5-4-16(24)10-18(17)13(2)31-20-9-15(22)11-28-23(20)25/h4-7,9-13H,3,8H2,1-2H3,(H2,25,28)/t13-/m0/s1.
What are the key properties of (20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine?
(20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine has a molecular weight of 416.46 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (20S)-3-ethyl-17-fluoro-20-methyl-21-oxa-3,4,9,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine is sourced from PubChem (CID 166833408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).