3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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

C22H21FN6O — CID 166837557

IUPAC3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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)OC(C)c1cc(F)ccc1-n1nccc1C2
InChIInChI=1S/C22H21FN6O/c1-3-28-21-14(12-27-28)8-17-6-7-26-29(17)19-5-4-16(23)10-18(19)13(2)30-20-9-15(21)11-25-22(20)24/h4-7,9-13H,3,8H2,1-2H3,(H2,24,25)
InChIKeyOGZNMTGRLUIFTA-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.92
Rot. Bonds1

About 3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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

3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 166837557) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 Name3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 CID166837557
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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)OC(C)c1cc(F)ccc1-n1nccc1C2
InChIInChI=1S/C22H21FN6O/c1-3-28-21-14(12-27-28)8-17-6-7-26-29(17)19-5-4-16(23)10-18(19)13(2)30-20-9-15(21)11-25-22(20)24/h4-7,9-13H,3,8H2,1-2H3,(H2,24,25)
InChIKeyOGZNMTGRLUIFTA-UHFFFAOYSA-N
XLogP3.92
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 166837557) is 3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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)OC(C)c1cc(F)ccc1-n1nccc1C2.
What is the InChIKey of 3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 OGZNMTGRLUIFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-3-28-21-14(12-27-28)8-17-6-7-26-29(17)19-5-4-16(23)10-18(19)13(2)30-20-9-15(21)11-25-22(20)24/h4-7,9-13H,3,8H2,1-2H3,(H2,24,25).
What are the key properties of 3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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?
3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 404.45 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[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 166837557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).