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

C22H20ClFN6O — CID 166559981

IUPAC(19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine
SMILESCCc1n[nH]c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1cc(Cl)nn1C2
InChIInChI=1S/C22H20ClFN6O/c1-3-16-21-12-6-19(22(25)26-9-12)31-11(2)15-7-13(24)4-5-14(15)18-8-20(23)29-30(18)10-17(21)28-27-16/h4-9,11H,3,10H2,1-2H3,(H2,25,26)(H,27,28)/t11-/m1/s1
InChIKeyOZEJKFRFEXOREB-LLVKDONJSA-N
MW438.89 g/mol
LogP4.77
Rot. Bonds1

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

(19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine (PubChem CID 166559981) has the molecular formula C22H20ClFN6O and a molecular weight of 438.89 g/mol. Its IUPAC name is (19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name(19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine
PubChem CID166559981
Molecular FormulaC22H20ClFN6O
Molecular Weight438.89 g/mol
Exact Mass438.14
IUPAC Name(19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine
SMILESCCc1n[nH]c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1cc(Cl)nn1C2
InChIInChI=1S/C22H20ClFN6O/c1-3-16-21-12-6-19(22(25)26-9-12)31-11(2)15-7-13(24)4-5-14(15)18-8-20(23)29-30(18)10-17(21)28-27-16/h4-9,11H,3,10H2,1-2H3,(H2,25,26)(H,27,28)/t11-/m1/s1
InChIKeyOZEJKFRFEXOREB-LLVKDONJSA-N
XLogP4.77
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of (19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine (CID 166559981) is (19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for (19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for (19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine is CCc1n[nH]c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1cc(Cl)nn1C2.
What is the InChIKey of (19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is OZEJKFRFEXOREB-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20ClFN6O/c1-3-16-21-12-6-19(22(25)26-9-12)31-11(2)15-7-13(24)4-5-14(15)18-8-20(23)29-30(18)10-17(21)28-27-16/h4-9,11H,3,10H2,1-2H3,(H2,25,26)(H,27,28)/t11-/m1/s1.
What are the key properties of (19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine?
(19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 438.89 g/mol, XLogP of 4.77, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 166559981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).