(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

C21H20FN7O — CID 166560029

IUPAC(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-n1ncnc1C2
InChIInChI=1S/C21H20FN7O/c1-3-28-20-13-6-18(21(23)24-9-13)30-12(2)16-8-15(22)4-5-17(16)29-19(25-11-27-29)7-14(20)10-26-28/h4-6,8-12H,3,7H2,1-2H3,(H2,23,24)/t12-/m1/s1
InChIKeyLSRKHAALMRLNHU-GFCCVEGCSA-N
MW405.44 g/mol
LogP3.31
Rot. Bonds1

About (19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (PubChem CID 166560029) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is (19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
PubChem CID166560029
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-n1ncnc1C2
InChIInChI=1S/C21H20FN7O/c1-3-28-20-13-6-18(21(23)24-9-13)30-12(2)16-8-15(22)4-5-17(16)29-19(25-11-27-29)7-14(20)10-26-28/h4-6,8-12H,3,7H2,1-2H3,(H2,23,24)/t12-/m1/s1
InChIKeyLSRKHAALMRLNHU-GFCCVEGCSA-N
XLogP3.31
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of (19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (CID 166560029) is (19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for (19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for (19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-n1ncnc1C2.
What is the InChIKey of (19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is LSRKHAALMRLNHU-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-3-28-20-13-6-18(21(23)24-9-13)30-12(2)16-8-15(22)4-5-17(16)29-19(25-11-27-29)7-14(20)10-26-28/h4-6,8-12H,3,7H2,1-2H3,(H2,23,24)/t12-/m1/s1.
What are the key properties of (19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 405.44 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 166560029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).