(2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide

C104H114F2N16O11 — CID 159332219

About (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide

(2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide (PubChem CID 159332219) has the molecular formula C104H114F2N16O11 and a molecular weight of 1802.15 g/mol. Its IUPAC name is (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide.

Molecular Properties

• Compound Name: (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide
• PubChem CID: 159332219
• Molecular Formula: C104H114F2N16O11
• Molecular Weight: 1802.15 g/mol
• Exact Mass: 1800.88
• IUPAC Name: (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide
• SMILES: CC(=O)C1(c2ccc3cc2CN(C)C(=O)[C@H](Nc2ccc4c(N)ncc(F)c4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)CC1.CCN(CC)C(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2.CC[C@@H](C)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)ncc(F)c3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
• InChI: InChI=1S/C35H36FN5O4.C35H40N6O4.C34H38FN5O3/c1-19-13-22-5-8-26(19)20(2)18-45-34(44)40-24-7-10-29(35(11-12-35)21(3)42)23(14-24)17-41(4)33(43)31(22)39-25-6-9-27-28(15-25)30(36)16-38-32(27)37;1-6-41(7-2)33(42)30-13-10-27-18-25(30)19-40(5)34(43)31(38-26-9-12-29-23(17-26)14-15-37-32(29)36)24-8-11-28(21(3)16-24)22(4)20-45-35(44)39-27;1-6-19(2)27-11-8-24-14-23(27)17-40(5)33(41)31(38-25-9-12-28-29(15-25)30(35)16-37-32(28)36)22-7-10-26(20(3)13-22)21(4)18-43-34(42)39-24/h5-10,13-16,20,31,39H,11-12,17-18H2,1-4H3,(H2,37,38)(H,40,44);8-18,22,31,38H,6-7,19-20H2,1-5H3,(H2,36,37)(H,39,44);7-16,19,21,31,38H,6,17-18H2,1-5H3,(H2,36,37)(H,39,42)/t20-,31+;22-,31+;19-,21+,31-/m001/s1
• InChIKey: LFCGONPZLPYDDI-KSTZHHPISA-N
• XLogP: 19.70
• TPSA: 366.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1802.15
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide?

The IUPAC name of (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide (CID 159332219) is (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide.

What is the SMILES notation for (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide?

The canonical SMILES for (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide is CC(=O)C1(c2ccc3cc2CN(C)C(=O)[C@H](Nc2ccc4c(N)ncc(F)c4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)CC1.CCN(CC)C(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2.CC[C@@H](C)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)ncc(F)c3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2.

What is the InChIKey of (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide?

The InChIKey is LFCGONPZLPYDDI-KSTZHHPISA-N. The full InChI is InChI=1S/C35H36FN5O4.C35H40N6O4.C34H38FN5O3/c1-19-13-22-5-8-26(19)20(2)18-45-34(44)40-24-7-10-29(35(11-12-35)21(3)42)23(14-24)17-41(4)33(43)31(22)39-25-6-9-27-28(15-25)30(36)16-38-32(27)37;1-6-41(7-2)33(42)30-13-10-27-18-25(30)19-40(5)34(43)31(38-26-9-12-29-23(17-26)14-15-37-32(29)36)24-8-11-28(21(3)16-24)22(4)20-45-35(44)39-27;1-6-19(2)27-11-8-24-14-23(27)17-40(5)33(41)31(38-25-9-12-28-29(15-25)30(35)16-37-32(28)36)22-7-10-26(20(3)13-22)21(4)18-43-34(42)39-24/h5-10,13-16,20,31,39H,11-12,17-18H2,1-4H3,(H2,37,38)(H,40,44);8-18,22,31,38H,6-7,19-20H2,1-5H3,(H2,36,37)(H,39,44);7-16,19,21,31,38H,6,17-18H2,1-5H3,(H2,36,37)(H,39,42)/t20-,31+;22-,31+;19-,21+,31-/m001/s1.

What are the key properties of (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide?

(2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide has a molecular weight of 1802.15 g/mol, XLogP of 19.70, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,15R)-7-(1-acetylcyclopropyl)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-7-[(2R)-butan-2-yl]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-N,N-diethyl-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxamide is sourced from PubChem (CID 159332219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).