3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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

C22H20FN5OS — CID 164719236

IUPAC3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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)OCc1cc(F)ccc1-c1nc(C)sc1C2
InChIInChI=1S/C22H20FN5OS/c1-3-28-21-13-7-18(22(24)25-9-13)29-11-15-6-16(23)4-5-17(15)20-19(30-12(2)27-20)8-14(21)10-26-28/h4-7,9-10H,3,8,11H2,1-2H3,(H2,24,25)
InChIKeyLQWDPDOTDSAWBJ-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.60
Rot. Bonds1

About 3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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

3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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 164719236) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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 Name3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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 CID164719236
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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)OCc1cc(F)ccc1-c1nc(C)sc1C2
InChIInChI=1S/C22H20FN5OS/c1-3-28-21-13-7-18(22(24)25-9-13)29-11-15-6-16(23)4-5-17(15)20-19(30-12(2)27-20)8-14(21)10-26-28/h4-7,9-10H,3,8,11H2,1-2H3,(H2,24,25)
InChIKeyLQWDPDOTDSAWBJ-UHFFFAOYSA-N
XLogP4.60
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Analyze 3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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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Related Compounds

3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
CID 165016704
(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
5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 176959145
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-10-thia-3,4,9,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 166560260
3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
CID 166837458
(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
3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 166559793
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 164718774
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 164719344
23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 166837448
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 166560148
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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 3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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 164719236) is 3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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 3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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 3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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)OCc1cc(F)ccc1-c1nc(C)sc1C2.
What is the InChIKey of 3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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 LQWDPDOTDSAWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-3-28-21-13-7-18(22(24)25-9-13)29-11-15-6-16(23)4-5-17(15)20-19(30-12(2)27-20)8-14(21)10-26-28/h4-7,9-10H,3,8,11H2,1-2H3,(H2,24,25).
What are the key properties of 3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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?
3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-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 421.50 g/mol, XLogP of 4.60, 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-10-methyl-20-oxa-9-thia-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 164719236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).