1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione

C57H67ClFN9O5 — CID 171485027

About 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 171485027) has the molecular formula C57H67ClFN9O5 and a molecular weight of 1012.67 g/mol. Its IUPAC name is 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171485027
• Molecular Formula: C57H67ClFN9O5
• Molecular Weight: 1012.67 g/mol
• Exact Mass: 1011.49
• IUPAC Name: 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: CCc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CC7CCC8(CC7)CCN(C(=O)c7ccc(Cl)c(N9CCC(=O)NC9=O)c7)CC8)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C57H67ClFN9O5/c1-2-37-4-3-5-38-28-42(69)30-45(49(37)38)43-9-10-44-51(50(43)59)62-54(63-52(44)67-32-40-7-8-41(33-67)60-40)73-35-57(17-18-57)34-65-26-24-64(25-27-65)31-36-12-15-56(16-13-36)19-22-66(23-20-56)53(71)39-6-11-46(58)47(29-39)68-21-14-48(70)61-55(68)72/h3-6,9-11,28-30,36,40-41,60,69H,2,7-8,12-27,31-35H2,1H3,(H,61,70,72)
• InChIKey: SDFPCIQKRSJILU-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 146.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.67
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione (CID 171485027) is 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione is CCc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CC7CCC8(CC7)CCN(C(=O)c7ccc(Cl)c(N9CCC(=O)NC9=O)c7)CC8)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is SDFPCIQKRSJILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67ClFN9O5/c1-2-37-4-3-5-38-28-42(69)30-45(49(37)38)43-9-10-44-51(50(43)59)62-54(63-52(44)67-32-40-7-8-41(33-67)60-40)73-35-57(17-18-57)34-65-26-24-64(25-27-65)31-36-12-15-56(16-13-36)19-22-66(23-20-56)53(71)39-6-11-46(58)47(29-39)68-21-14-48(70)61-55(68)72/h3-6,9-11,28-30,36,40-41,60,69H,2,7-8,12-27,31-35H2,1H3,(H,61,70,72).

What are the key properties of 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 1012.67 g/mol, XLogP of 8.79, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).