(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C53H52ClFN6O11 — CID 178153816

About (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 178153816) has the molecular formula C53H52ClFN6O11 and a molecular weight of 1003.48 g/mol. Its IUPAC name is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 178153816
• Molecular Formula: C53H52ClFN6O11
• Molecular Weight: 1003.48 g/mol
• Exact Mass: 1002.34
• IUPAC Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: C=C(COC(=O)N(C)CCN(C)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC)C(=O)N1CCN2Cc3cc(C#CC)c(-c4c(O)cccc4Cl)c(F)c3OCC2C1
• InChI: InChI=1S/C53H52ClFN6O11/c1-7-11-30-20-31-23-59-18-19-60(24-32(59)27-69-47(31)45(55)43(30)44-39(54)12-10-13-42(44)63)48(64)29(4)26-71-51(67)57(5)16-17-58(6)52(68)72-53(9-3)38-22-41-46-36(25-61(41)49(65)37(38)28-70-50(53)66)34(8-2)35-21-33(62)14-15-40(35)56-46/h10,12-15,20-22,32,62-63H,4,8-9,16-19,23-28H2,1-3,5-6H3
• InChIKey: PVGVHPCDIYKWTA-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 193.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.48
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 178153816) is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is C=C(COC(=O)N(C)CCN(C)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC)C(=O)N1CCN2Cc3cc(C#CC)c(-c4c(O)cccc4Cl)c(F)c3OCC2C1.

What is the InChIKey of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is PVGVHPCDIYKWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52ClFN6O11/c1-7-11-30-20-31-23-59-18-19-60(24-32(59)27-69-47(31)45(55)43(30)44-39(54)12-10-13-42(44)63)48(64)29(4)26-71-51(67)57(5)16-17-58(6)52(68)72-53(9-3)38-22-41-46-36(25-61(41)49(65)37(38)28-70-50(53)66)34(8-2)35-21-33(62)14-15-40(35)56-46/h10,12-15,20-22,32,62-63H,4,8-9,16-19,23-28H2,1-3,5-6H3.

What are the key properties of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1003.48 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 178153816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).