(23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate

C66H60F4N10O11 — CID 178152940

About (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate

(23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate (PubChem CID 178152940) has the molecular formula C66H60F4N10O11 and a molecular weight of 1245.26 g/mol. Its IUPAC name is (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate.

Molecular Properties

• Compound Name: (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate
• PubChem CID: 178152940
• Molecular Formula: C66H60F4N10O11
• Molecular Weight: 1245.26 g/mol
• Exact Mass: 1244.44
• IUPAC Name: (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C(=C)COC(=O)NCC(=O)OC5(CC)C(=O)OCc6c5cc5n(c6=O)Cc6c-5nc5cc(F)c(C)c7c5c6C(NC(C)=O)CC7)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C66H60F4N10O11/c1-6-39-46(68)13-9-34-17-38(82)18-41(52(34)39)57-55(70)58-42(22-71-57)59(76-63(75-58)90-30-65-15-8-16-78(65)24-35(67)21-65)77-25-36-10-11-37(26-77)80(36)60(84)31(3)28-89-64(87)72-23-51(83)91-66(7-2)45-19-50-56-43(27-79(50)61(85)44(45)29-88-62(66)86)54-48(73-33(5)81)14-12-40-32(4)47(69)20-49(74-56)53(40)54/h1,9,13,17-20,22,35-37,48,82H,3,7-8,10-12,14-16,21,23-30H2,2,4-5H3,(H,72,87)(H,73,81)
• InChIKey: ZRJAPAGQUUZLAO-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 249.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.26
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate?

The IUPAC name of (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate (CID 178152940) is (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate.

What is the SMILES notation for (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate?

The canonical SMILES for (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C(=C)COC(=O)NCC(=O)OC5(CC)C(=O)OCc6c5cc5n(c6=O)Cc6c-5nc5cc(F)c(C)c7c5c6C(NC(C)=O)CC7)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate?

The InChIKey is ZRJAPAGQUUZLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60F4N10O11/c1-6-39-46(68)13-9-34-17-38(82)18-41(52(34)39)57-55(70)58-42(22-71-57)59(76-63(75-58)90-30-65-15-8-16-78(65)24-35(67)21-65)77-25-36-10-11-37(26-77)80(36)60(84)31(3)28-89-64(87)72-23-51(83)91-66(7-2)45-19-50-56-43(27-79(50)61(85)44(45)29-88-62(66)86)54-48(73-33(5)81)14-12-40-32(4)47(69)20-49(74-56)53(40)54/h1,9,13,17-20,22,35-37,48,82H,3,7-8,10-12,14-16,21,23-30H2,2,4-5H3,(H,72,87)(H,73,81).

What are the key properties of (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate?

(23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate has a molecular weight of 1245.26 g/mol, XLogP of 7.44, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) 2-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]prop-2-enoxycarbonylamino]acetate is sourced from PubChem (CID 178152940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).