17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

C46H45FN8O4 — CID 178153748

About 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one (PubChem CID 178153748) has the molecular formula C46H45FN8O4 and a molecular weight of 792.92 g/mol. Its IUPAC name is 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one.

Molecular Properties

• Compound Name: 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
• PubChem CID: 178153748
• Molecular Formula: C46H45FN8O4
• Molecular Weight: 792.92 g/mol
• Exact Mass: 792.35
• IUPAC Name: 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
• SMILES: C=C(COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)ccc2N(C)C31)C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1
• InChI: InChI=1S/C46H45FN8O4/c1-27-7-5-8-29-9-6-10-39(40(27)29)54-17-15-33-37(25-54)49-46(58-4)50-42(33)52-19-21-53(22-20-52)44(56)28(2)26-59-31-12-13-36-34(24-31)32-16-18-55-43(41(32)48-36)51(3)38-14-11-30(47)23-35(38)45(55)57/h5-14,23-24,43,48H,2,15-22,25-26H2,1,3-4H3
• InChIKey: VPJRDLJDRXQLCH-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.92
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?

The IUPAC name of 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one (CID 178153748) is 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one.

What is the SMILES notation for 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?

The canonical SMILES for 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one is C=C(COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)ccc2N(C)C31)C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.

What is the InChIKey of 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?

The InChIKey is VPJRDLJDRXQLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45FN8O4/c1-27-7-5-8-29-9-6-10-39(40(27)29)54-17-15-33-37(25-54)49-46(58-4)50-42(33)52-19-21-53(22-20-52)44(56)28(2)26-59-31-12-13-36-34(24-31)32-16-18-55-43(41(32)48-36)51(3)38-14-11-30(47)23-35(38)45(55)57/h5-14,23-24,43,48H,2,15-22,25-26H2,1,3-4H3.

What are the key properties of 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?

17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one has a molecular weight of 792.92 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-fluoro-7-[2-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 178153748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).