4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C31H33ClFN7O — CID 175744424

About 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 175744424) has the molecular formula C31H33ClFN7O and a molecular weight of 574.10 g/mol. Its IUPAC name is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 175744424
• Molecular Formula: C31H33ClFN7O
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.24
• IUPAC Name: 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: [H]/N=C(\C)N1[C@@H]2CC[C@H]1CN(c1nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
• InChI: InChI=1S/C31H33ClFN7O/c1-17(34)40-19-8-9-20(40)14-38(13-19)30-25-12-26(32)27(24-11-22(41)10-18-6-4-5-7-23(18)24)28(33)29(25)35-31(36-30)39-15-21(16-39)37(2)3/h4-7,10-12,19-21,34,41H,8-9,13-16H2,1-3H3/b34-17+/t19-,20+
• InChIKey: MEXCFITVTLMVNB-WRUWNPLASA-N
• XLogP: 5.35
• TPSA: 82.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 175744424) is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is [H]/N=C(\C)N1[C@@H]2CC[C@H]1CN(c1nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2.

What is the InChIKey of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is MEXCFITVTLMVNB-WRUWNPLASA-N. The full InChI is InChI=1S/C31H33ClFN7O/c1-17(34)40-19-8-9-20(40)14-38(13-19)30-25-12-26(32)27(24-11-22(41)10-18-6-4-5-7-23(18)24)28(33)29(25)35-31(36-30)39-15-21(16-39)37(2)3/h4-7,10-12,19-21,34,41H,8-9,13-16H2,1-3H3/b34-17+/t19-,20+.

What are the key properties of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 574.10 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175744424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).