1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C51H54F3N9O5 — CID 171786333

About 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171786333) has the molecular formula C51H54F3N9O5 and a molecular weight of 930.04 g/mol. Its IUPAC name is 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171786333
• Molecular Formula: C51H54F3N9O5
• Molecular Weight: 930.04 g/mol
• Exact Mass: 929.42
• IUPAC Name: 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@]6(CCO6)C5)nc(OCC5(CN6CCC7(CC6)CC(c6cc8c(cc6F)c(N6CCC(=O)NC6=O)nn8C)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C51H54F3N9O5/c1-3-32-37(52)6-5-29-19-31(64)20-35(41(29)32)43-42(54)44-36(25-55-43)45(62-14-4-8-51(27-62)13-18-68-51)58-47(57-44)67-28-50(9-10-50)26-61-16-11-49(12-17-61)23-30(24-49)33-22-39-34(21-38(33)53)46(59-60(39)2)63-15-7-40(65)56-48(63)66/h5-6,19-22,25,30,64H,3-4,7-18,23-24,26-28H2,1-2H3,(H,56,65,66)/t51-/m0/s1
• InChIKey: AIYXLYOQEQOCPL-XHIZWQFQSA-N
• XLogP: 8.44
• TPSA: 151.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.04
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 171786333) is 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@]6(CCO6)C5)nc(OCC5(CN6CCC7(CC6)CC(c6cc8c(cc6F)c(N6CCC(=O)NC6=O)nn8C)C7)CC5)nc4c3F)c12.

What is the InChIKey of 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is AIYXLYOQEQOCPL-XHIZWQFQSA-N. The full InChI is InChI=1S/C51H54F3N9O5/c1-3-32-37(52)6-5-29-19-31(64)20-35(41(29)32)43-42(54)44-36(25-55-43)45(62-14-4-8-51(27-62)13-18-68-51)58-47(57-44)67-28-50(9-10-50)26-61-16-11-49(12-17-61)23-30(24-49)33-22-39-34(21-38(33)53)46(59-60(39)2)63-15-7-40(65)56-48(63)66/h5-6,19-22,25,30,64H,3-4,7-18,23-24,26-28H2,1-2H3,(H,56,65,66)/t51-/m0/s1.

What are the key properties of 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 930.04 g/mol, XLogP of 8.44, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171786333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).