4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C32H36ClFN6O3 — CID 170117141

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170117141) has the molecular formula C32H36ClFN6O3 and a molecular weight of 607.13 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-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-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170117141
• Molecular Formula: C32H36ClFN6O3
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.25
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: C[C@H]1N(CCCOc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CCON1C
• InChI: InChI=1S/C32H36ClFN6O3/c1-19-38(2)43-13-11-39(19)10-5-12-42-32-36-30-26(31(37-32)40-17-21-8-9-22(18-40)35-21)16-27(33)28(29(30)34)25-15-23(41)14-20-6-3-4-7-24(20)25/h3-4,6-7,14-16,19,21-22,35,41H,5,8-13,17-18H2,1-2H3/t19-,21?,22?/m1/s1
• InChIKey: DCBBXTLWUNWVOJ-JSRJAPPDSA-N
• XLogP: 5.18
• TPSA: 86.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-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-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170117141) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-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-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-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-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is C[C@H]1N(CCCOc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CCON1C.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is DCBBXTLWUNWVOJ-JSRJAPPDSA-N. The full InChI is InChI=1S/C32H36ClFN6O3/c1-19-38(2)43-13-11-39(19)10-5-12-42-32-36-30-26(31(37-32)40-17-21-8-9-22(18-40)35-21)16-27(33)28(29(30)34)25-15-23(41)14-20-6-3-4-7-24(20)25/h3-4,6-7,14-16,19,21-22,35,41H,5,8-13,17-18H2,1-2H3/t19-,21?,22?/m1/s1.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 607.13 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170117141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).