4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride

C40H23Cl4F3N11O8P — CID 157118723

IUPAC4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride
SMILESC#Cc1cccc(N)c1.C#Cc1cccc(Nc2ncnc3cc(F)c([N+](=O)[O-])cc23)c1.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1cc2c(Cl)ncnc2cc1F.O=c1[nH]cnc2cc(F)c([N+](=O)[O-])cc12
InChIInChI=1S/C16H9FN4O2.C8H3ClFN3O2.C8H4FN3O3.C8H7N.Cl3OP/c1-2-10-4-3-5-11(6-10)20-16-12-7-15(21(22)23)13(17)8-14(12)18-9-19-16;9-8-4-1-7(13(14)15)5(10)2-6(4)11-3-12-8;9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6;1-2-7-4-3-5-8(9)6-7;1-5(2,3)4/h1,3-9H,(H,18,19,20);1-3H;1-3H,(H,10,11,13);1,3-6H,9H2;
InChIKeyAHRZJOHFJLVEMQ-UHFFFAOYSA-N
MW1015.47 g/mol
LogP10.76
Rot. Bonds5

About 4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride

4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride (PubChem CID 157118723) has the molecular formula C40H23Cl4F3N11O8P and a molecular weight of 1015.47 g/mol. Its IUPAC name is 4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride.

Molecular Properties

Compound Name4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride
PubChem CID157118723
Molecular FormulaC40H23Cl4F3N11O8P
Molecular Weight1015.47 g/mol
Exact Mass1013.02
IUPAC Name4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride
SMILESC#Cc1cccc(N)c1.C#Cc1cccc(Nc2ncnc3cc(F)c([N+](=O)[O-])cc23)c1.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1cc2c(Cl)ncnc2cc1F.O=c1[nH]cnc2cc(F)c([N+](=O)[O-])cc12
InChIInChI=1S/C16H9FN4O2.C8H3ClFN3O2.C8H4FN3O3.C8H7N.Cl3OP/c1-2-10-4-3-5-11(6-10)20-16-12-7-15(21(22)23)13(17)8-14(12)18-9-19-16;9-8-4-1-7(13(14)15)5(10)2-6(4)11-3-12-8;9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6;1-2-7-4-3-5-8(9)6-7;1-5(2,3)4/h1,3-9H,(H,18,19,20);1-3H;1-3H,(H,10,11,13);1,3-6H,9H2;
InChIKeyAHRZJOHFJLVEMQ-UHFFFAOYSA-N
XLogP10.76
TPSA281.85 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.47
LogP ≤ 510.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride?
The IUPAC name of 4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride (CID 157118723) is 4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride.
What is the SMILES notation for 4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride?
The canonical SMILES for 4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride is C#Cc1cccc(N)c1.C#Cc1cccc(Nc2ncnc3cc(F)c([N+](=O)[O-])cc23)c1.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1cc2c(Cl)ncnc2cc1F.O=c1[nH]cnc2cc(F)c([N+](=O)[O-])cc12.
What is the InChIKey of 4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride?
The InChIKey is AHRZJOHFJLVEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4O2.C8H3ClFN3O2.C8H4FN3O3.C8H7N.Cl3OP/c1-2-10-4-3-5-11(6-10)20-16-12-7-15(21(22)23)13(17)8-14(12)18-9-19-16;9-8-4-1-7(13(14)15)5(10)2-6(4)11-3-12-8;9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6;1-2-7-4-3-5-8(9)6-7;1-5(2,3)4/h1,3-9H,(H,18,19,20);1-3H;1-3H,(H,10,11,13);1,3-6H,9H2;.
What are the key properties of 4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride?
4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride has a molecular weight of 1015.47 g/mol, XLogP of 10.76, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-fluoro-6-nitroquinazoline;3-ethynylaniline;N-(3-ethynylphenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;phosphoryl trichloride is sourced from PubChem (CID 157118723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).