4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C36H43ClFN5O3 — CID 170089752

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170089752) has the molecular formula C36H43ClFN5O3 and a molecular weight of 648.22 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170089752
• Molecular Formula: C36H43ClFN5O3
• Molecular Weight: 648.22 g/mol
• Exact Mass: 647.30
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CC[C@@H]1CN(C[C@@H](C)COc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C[C@H](CC)O1
• InChI: InChI=1S/C36H43ClFN5O3/c1-4-26-18-42(19-27(5-2)46-26)15-21(3)20-45-36-40-34-30(35(41-36)43-16-23-10-11-24(17-43)39-23)14-31(37)32(33(34)38)29-13-25(44)12-22-8-6-7-9-28(22)29/h6-9,12-14,21,23-24,26-27,39,44H,4-5,10-11,15-20H2,1-3H3/t21-,23?,24?,26-,27+/m1/s1
• InChIKey: APOFIYYCQPSSRA-WUVWJXNMSA-N
• XLogP: 6.79
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.22
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170089752) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CC[C@@H]1CN(C[C@@H](C)COc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C[C@H](CC)O1.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is APOFIYYCQPSSRA-WUVWJXNMSA-N. The full InChI is InChI=1S/C36H43ClFN5O3/c1-4-26-18-42(19-27(5-2)46-26)15-21(3)20-45-36-40-34-30(35(41-36)43-16-23-10-11-24(17-43)39-23)14-31(37)32(33(34)38)29-13-25(44)12-22-8-6-7-9-28(22)29/h6-9,12-14,21,23-24,26-27,39,44H,4-5,10-11,15-20H2,1-3H3/t21-,23?,24?,26-,27+/m1/s1.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 648.22 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170089752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).