9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine

C71H73ClF2N18O4 — CID 164961833

About 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine

9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine (PubChem CID 164961833) has the molecular formula C71H73ClF2N18O4 and a molecular weight of 1315.94 g/mol. Its IUPAC name is 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine.

Molecular Properties

• Compound Name: 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine
• PubChem CID: 164961833
• Molecular Formula: C71H73ClF2N18O4
• Molecular Weight: 1315.94 g/mol
• Exact Mass: 1314.57
• IUPAC Name: 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine
• SMILES: CCc1noc2c1-c1cnc(N)c(n1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)c(Cl)c1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC(F)F)Cc1cn(C)nc1-2
• InChI: InChI=1S/C24H25ClN6O.C24H24F2N6O.C23H24N6O2/c1-5-31-22-15(12-28-31)9-19-21(29-30(4)23(19)25)17-7-6-13(2)8-18(17)14(3)32-20-10-16(22)11-27-24(20)26;1-13-4-5-18-19(6-13)14(2)33-20-8-16(9-28-24(20)27)23-15(10-29-32(23)12-21(25)26)7-17-11-31(3)30-22(17)18;1-5-17-20-18-10-25-22(24)23(26-18)30-13(3)16-8-12(2)6-7-15(16)21-14(11-29(4)27-21)9-19(20)31-28-17/h6-8,10-12,14H,5,9H2,1-4H3,(H2,26,27);4-6,8-11,14,21H,7,12H2,1-3H3,(H2,27,28);6-8,10-11,13H,5,9H2,1-4H3,(H2,24,25)
• InChIKey: BYEJBQRUFKAEMS-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 272.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 4
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.94
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine?

The IUPAC name of 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine (CID 164961833) is 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine.

What is the SMILES notation for 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine?

The canonical SMILES for 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine is CCc1noc2c1-c1cnc(N)c(n1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)c(Cl)c1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC(F)F)Cc1cn(C)nc1-2.

What is the InChIKey of 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine?

The InChIKey is BYEJBQRUFKAEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O.C24H24F2N6O.C23H24N6O2/c1-5-31-22-15(12-28-31)9-19-21(29-30(4)23(19)25)17-7-6-13(2)8-18(17)14(3)32-20-10-16(22)11-27-24(20)26;1-13-4-5-18-19(6-13)14(2)33-20-8-16(9-28-24(20)27)23-15(10-29-32(23)12-21(25)26)7-17-11-31(3)30-22(17)18;1-5-17-20-18-10-25-22(24)23(26-18)30-13(3)16-8-12(2)6-7-15(16)21-14(11-29(4)27-21)9-19(20)31-28-17/h6-8,10-12,14H,5,9H2,1-4H3,(H2,26,27);4-6,8-11,14,21H,7,12H2,1-3H3,(H2,27,28);6-8,10-11,13H,5,9H2,1-4H3,(H2,24,25).

What are the key properties of 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine?

9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine has a molecular weight of 1315.94 g/mol, XLogP of 13.53, 4 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-3-ethyl-10,16,19-trimethyl-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;3-(2,2-difluoroethyl)-10,16,19-trimethyl-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;3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine is sourced from PubChem (CID 164961833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).