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

C34H39ClFN5O3 — CID 170386801

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-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-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170386801) has the molecular formula C34H39ClFN5O3 and a molecular weight of 620.17 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-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-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170386801
• Molecular Formula: C34H39ClFN5O3
• Molecular Weight: 620.17 g/mol
• Exact Mass: 619.27
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: C[C@H](COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1)CN1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C34H39ClFN5O3/c1-19(13-40-14-20(2)44-21(3)15-40)18-43-34-38-32-28(33(39-34)41-16-23-8-9-24(17-41)37-23)12-29(35)30(31(32)36)27-11-25(42)10-22-6-4-5-7-26(22)27/h4-7,10-12,19-21,23-24,37,42H,8-9,13-18H2,1-3H3/t19-,20-,21+,23?,24?/m0/s1
• InChIKey: NPRDIEVGOJCYOE-PCDKKJMJSA-N
• XLogP: 6.01
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.17
LogP ≤ 5	6.01
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-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-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-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170386801) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-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-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-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-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is C[C@H](COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1)CN1C[C@@H](C)O[C@@H](C)C1.

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

The InChIKey is NPRDIEVGOJCYOE-PCDKKJMJSA-N. The full InChI is InChI=1S/C34H39ClFN5O3/c1-19(13-40-14-20(2)44-21(3)15-40)18-43-34-38-32-28(33(39-34)41-16-23-8-9-24(17-41)37-23)12-29(35)30(31(32)36)27-11-25(42)10-22-6-4-5-7-26(22)27/h4-7,10-12,19-21,23-24,37,42H,8-9,13-18H2,1-3H3/t19-,20-,21+,23?,24?/m0/s1.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-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-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 620.17 g/mol, XLogP of 6.01, 7 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-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170386801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).