methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate

C34H36ClFN6O4 — CID 167400331

About methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate

methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate (PubChem CID 167400331) has the molecular formula C34H36ClFN6O4 and a molecular weight of 647.15 g/mol. Its IUPAC name is methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate.

Molecular Properties

• Compound Name: methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate
• PubChem CID: 167400331
• Molecular Formula: C34H36ClFN6O4
• Molecular Weight: 647.15 g/mol
• Exact Mass: 646.25
• IUPAC Name: methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate
• SMILES: [H]/N=C(/CC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2)OC
• InChI: InChI=1S/C34H36ClFN6O4/c1-40-11-5-7-22(40)18-46-34-38-32-26(14-27(35)30(31(32)36)25-13-23(43)12-19-6-3-4-8-24(19)25)33(39-34)41-16-20-9-10-21(17-41)42(20)29(44)15-28(37)45-2/h3-4,6,8,12-14,20-22,37,43H,5,7,9-11,15-18H2,1-2H3/b37-28-/t20-,21+,22-/m0/s1
• InChIKey: ZFQRJAWNQRGQEY-QYACPUIASA-N
• XLogP: 5.61
• TPSA: 115.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.15
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate?

The IUPAC name of methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate (CID 167400331) is methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate.

What is the SMILES notation for methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate?

The canonical SMILES for methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate is [H]/N=C(/CC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2)OC.

What is the InChIKey of methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate?

The InChIKey is ZFQRJAWNQRGQEY-QYACPUIASA-N. The full InChI is InChI=1S/C34H36ClFN6O4/c1-40-11-5-7-22(40)18-46-34-38-32-26(14-27(35)30(31(32)36)25-13-23(43)12-19-6-3-4-8-24(19)25)33(39-34)41-16-20-9-10-21(17-41)42(20)29(44)15-28(37)45-2/h3-4,6,8,12-14,20-22,37,43H,5,7,9-11,15-18H2,1-2H3/b37-28-/t20-,21+,22-/m0/s1.

What are the key properties of methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate?

methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate has a molecular weight of 647.15 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate is sourced from PubChem (CID 167400331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).