(19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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

C23H22FN5O2 — CID 164718851

IUPAC(19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nc(C)oc1C2
InChIInChI=1S/C23H22FN5O2/c1-4-29-22-14-8-20(23(25)26-10-14)30-12(2)18-9-16(24)5-6-17(18)21-19(31-13(3)28-21)7-15(22)11-27-29/h5-6,8-12H,4,7H2,1-3H3,(H2,25,26)/t12-/m1/s1
InChIKeyVRXFEPHQZGVZCD-GFCCVEGCSA-N
MW419.46 g/mol
LogP4.69
Rot. Bonds1

About (19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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 164718851) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is (19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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 CID164718851
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name(19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nc(C)oc1C2
InChIInChI=1S/C23H22FN5O2/c1-4-29-22-14-8-20(23(25)26-10-14)30-12(2)18-9-16(24)5-6-17(18)21-19(31-13(3)28-21)7-15(22)11-27-29/h5-6,8-12H,4,7H2,1-3H3,(H2,25,26)/t12-/m1/s1
InChIKeyVRXFEPHQZGVZCD-GFCCVEGCSA-N
XLogP4.69
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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 164718851) is (19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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 CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nc(C)oc1C2.
What is the InChIKey of (19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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 VRXFEPHQZGVZCD-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-4-29-22-14-8-20(23(25)26-10-14)30-12(2)18-9-16(24)5-6-17(18)21-19(31-13(3)28-21)7-15(22)11-27-29/h5-6,8-12H,4,7H2,1-3H3,(H2,25,26)/t12-/m1/s1.
What are the key properties of (19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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 419.46 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[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 164718851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).