2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C40H39Cl2FN9O3+ — CID 123335145

About 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 123335145) has the molecular formula C40H39Cl2FN9O3+ and a molecular weight of 783.72 g/mol. Its IUPAC name is 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 123335145
• Molecular Formula: C40H39Cl2FN9O3+
• Molecular Weight: 783.72 g/mol
• Exact Mass: 782.25
• IUPAC Name: 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc[n+](C(=C)C(=O)N3CCN(c4ncnc5cc(F)c(-c6ccccc6Cl)cc45)CC3)c3cc(Cl)c(N4CCOCC4)cc23)CC1
• InChI: InChI=1S/C40H39Cl2FN9O3/c1-3-37(53)48-8-10-50(11-9-48)39-30-21-36(47-16-18-55-19-17-47)32(42)22-35(30)52(25-46-39)26(2)40(54)51-14-12-49(13-15-51)38-29-20-28(27-6-4-5-7-31(27)41)33(43)23-34(29)44-24-45-38/h3-7,20-25H,1-2,8-19H2/q+1
• InChIKey: HCDZHBPZOFGWDB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 102.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.72
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 123335145) is 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc[n+](C(=C)C(=O)N3CCN(c4ncnc5cc(F)c(-c6ccccc6Cl)cc45)CC3)c3cc(Cl)c(N4CCOCC4)cc23)CC1.

What is the InChIKey of 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is HCDZHBPZOFGWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39Cl2FN9O3/c1-3-37(53)48-8-10-50(11-9-48)39-30-21-36(47-16-18-55-19-17-47)32(42)22-35(30)52(25-46-39)26(2)40(54)51-14-12-49(13-15-51)38-29-20-28(27-6-4-5-7-31(27)41)33(43)23-34(29)44-24-45-38/h3-7,20-25H,1-2,8-19H2/q+1.

What are the key properties of 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 783.72 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123335145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).