1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one

C52H45Cl2F2N8O2+ — CID 156653123

IUPAC1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESC=CC(=O)N1CCN(c2c3cc(Cl)c(-c4c(C)ccc5ccccc45)c(F)c3nc[n+]2-c2ccc3c(-c4c(Cl)cc5c(N6CCN(C(=O)CC)CC6)ncnc5c4F)c(C)ccc3c2)CC1
InChIInChI=1S/C52H45Cl2F2N8O2/c1-5-41(65)60-17-21-62(22-18-60)51-37-26-39(53)45(47(55)49(37)57-28-58-51)44-31(4)12-14-33-25-34(15-16-36(33)44)64-29-59-50-38(52(64)63-23-19-61(20-24-63)42(66)6-2)27-40(54)46(48(50)56)43-30(3)11-13-32-9-7-8-10-35(32)43/h6-16,25-29H,2,5,17-24H2,1,3-4H3/q+1
InChIKeyIYRMKWXUDLNYBV-UHFFFAOYSA-N
MW922.89 g/mol
LogP10.19
Rot. Bonds7

About 1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 156653123) has the molecular formula C52H45Cl2F2N8O2+ and a molecular weight of 922.89 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID156653123
Molecular FormulaC52H45Cl2F2N8O2+
Molecular Weight922.89 g/mol
Exact Mass921.30
IUPAC Name1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESC=CC(=O)N1CCN(c2c3cc(Cl)c(-c4c(C)ccc5ccccc45)c(F)c3nc[n+]2-c2ccc3c(-c4c(Cl)cc5c(N6CCN(C(=O)CC)CC6)ncnc5c4F)c(C)ccc3c2)CC1
InChIInChI=1S/C52H45Cl2F2N8O2/c1-5-41(65)60-17-21-62(22-18-60)51-37-26-39(53)45(47(55)49(37)57-28-58-51)44-31(4)12-14-33-25-34(15-16-36(33)44)64-29-59-50-38(52(64)63-23-19-61(20-24-63)42(66)6-2)27-40(54)46(48(50)56)43-30(3)11-13-32-9-7-8-10-35(32)43/h6-16,25-29H,2,5,17-24H2,1,3-4H3/q+1
InChIKeyIYRMKWXUDLNYBV-UHFFFAOYSA-N
XLogP10.19
TPSA89.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.89
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

US11236068, Example 54
CID 146624813
US11236068, Example 8
CID 146624818
US11236068, Example 19
CID 146624830
US11236068, Example 41
CID 146624849
US11236068, Example 51
CID 146624852
US11236068, Example 9
CID 146624925
US11236068, Example 35
CID 146625081
US11236068, Example 27
CID 146625088
US11236068, Example 33
CID 146625090
US11236068, Example 49
CID 146625115
US11236068, Example 52
CID 146625149
US11236068, Example 60
CID 146625161

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 156653123) is 1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one is C=CC(=O)N1CCN(c2c3cc(Cl)c(-c4c(C)ccc5ccccc45)c(F)c3nc[n+]2-c2ccc3c(-c4c(Cl)cc5c(N6CCN(C(=O)CC)CC6)ncnc5c4F)c(C)ccc3c2)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is IYRMKWXUDLNYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45Cl2F2N8O2/c1-5-41(65)60-17-21-62(22-18-60)51-37-26-39(53)45(47(55)49(37)57-28-58-51)44-31(4)12-14-33-25-34(15-16-36(33)44)64-29-59-50-38(52(64)63-23-19-61(20-24-63)42(66)6-2)27-40(54)46(48(50)56)43-30(3)11-13-32-9-7-8-10-35(32)43/h6-16,25-29H,2,5,17-24H2,1,3-4H3/q+1.
What are the key properties of 1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 922.89 g/mol, XLogP of 10.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 156653123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).