9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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

C75H74ClF4N17O3S — CID 165109816

About 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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

9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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 165109816) has the molecular formula C75H74ClF4N17O3S and a molecular weight of 1405.04 g/mol. Its IUPAC name is 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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 Name: 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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: 165109816
• Molecular Formula: C75H74ClF4N17O3S
• Molecular Weight: 1405.04 g/mol
• Exact Mass: 1403.55
• IUPAC Name: 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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
• SMILES: Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1c-2nn(C)c1Cl.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C(F)F)Cc1sc(C)nc1-2.Cc1ccc2c(c1)COc1cc(cnc1N)-c1c(cnn1CC1CC1)Cc1cc(C(F)F)nn1-2
• InChI: InChI=1S/C27H29ClN6O.C25H24F2N6O.C23H21F2N5OS/c1-14-5-8-19-21(9-14)16(3)35-23-10-18(12-30-27(23)29)25-20(11-22-24(19)32-33(4)26(22)28)15(2)31-34(25)13-17-6-7-17;1-14-2-5-21-18(6-14)13-34-22-8-17(10-29-25(22)28)23-16(11-30-32(23)12-15-3-4-15)7-19-9-20(24(26)27)31-33(19)21;1-11-4-5-16-17(6-11)12(2)31-18-7-14(9-27-22(18)26)21-15(10-28-30(21)23(24)25)8-19-20(16)29-13(3)32-19/h5,8-10,12,16-17H,6-7,11,13H2,1-4H3,(H2,29,30);2,5-6,8-11,15,24H,3-4,7,12-13H2,1H3,(H2,28,29);4-7,9-10,12,23H,8H2,1-3H3,(H2,26,27)
• InChIKey: ZTJUFLIGMBBPQE-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 246.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 6
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.04
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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 165109816) is 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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 Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1c-2nn(C)c1Cl.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C(F)F)Cc1sc(C)nc1-2.Cc1ccc2c(c1)COc1cc(cnc1N)-c1c(cnn1CC1CC1)Cc1cc(C(F)F)nn1-2.

What is the InChIKey of 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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 ZTJUFLIGMBBPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O.C25H24F2N6O.C23H21F2N5OS/c1-14-5-8-19-21(9-14)16(3)35-23-10-18(12-30-27(23)29)25-20(11-22-24(19)32-33(4)26(22)28)15(2)31-34(25)13-17-6-7-17;1-14-2-5-21-18(6-14)13-34-22-8-17(10-29-25(22)28)23-16(11-30-32(23)12-15-3-4-15)7-19-9-20(24(26)27)31-33(19)21;1-11-4-5-16-17(6-11)12(2)31-18-7-14(9-27-22(18)26)21-15(10-28-30(21)23(24)25)8-19-20(16)29-13(3)32-19/h5,8-10,12,16-17H,6-7,11,13H2,1-4H3,(H2,29,30);2,5-6,8-11,15,24H,3-4,7,12-13H2,1H3,(H2,28,29);4-7,9-10,12,23H,8H2,1-3H3,(H2,26,27).

What are the key properties of 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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?

9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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 1405.04 g/mol, XLogP of 16.21, 6 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-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-(cyclopropylmethyl)-10-(difluoromethyl)-16-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-(difluoromethyl)-10,16,19-trimethyl-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 165109816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).