(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine

C22H21FN6OS — CID 164719141

IUPAC(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nnc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nc(C)sc1C2
InChIInChI=1S/C22H21FN6OS/c1-4-29-21-13-7-18(22(24)25-10-13)30-11(2)16-8-14(23)5-6-15(16)20-19(31-12(3)26-20)9-17(21)27-28-29/h5-8,10-11H,4,9H2,1-3H3,(H2,24,25)/t11-/m1/s1
InChIKeyCQCUHAKVRUORPB-LLVKDONJSA-N
MW436.52 g/mol
LogP4.56
Rot. Bonds1

About (19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine

(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine (PubChem CID 164719141) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is (19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
PubChem CID164719141
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nnc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nc(C)sc1C2
InChIInChI=1S/C22H21FN6OS/c1-4-29-21-13-7-18(22(24)25-10-13)30-11(2)16-8-14(23)5-6-15(16)20-19(31-12(3)26-20)9-17(21)27-28-29/h5-8,10-11H,4,9H2,1-3H3,(H2,24,25)/t11-/m1/s1
InChIKeyCQCUHAKVRUORPB-LLVKDONJSA-N
XLogP4.56
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),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-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of (19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine (CID 164719141) is (19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for (19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for (19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine is CCn1nnc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nc(C)sc1C2.
What is the InChIKey of (19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is CQCUHAKVRUORPB-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21FN6OS/c1-4-29-21-13-7-18(22(24)25-10-13)30-11(2)16-8-14(23)5-6-15(16)20-19(31-12(3)26-20)9-17(21)27-28-29/h5-8,10-11H,4,9H2,1-3H3,(H2,24,25)/t11-/m1/s1.
What are the key properties of (19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine?
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 436.52 g/mol, XLogP of 4.56, 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-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 164719141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).