benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate

C23H19Cl2N3O5 — CID 166819082

IUPACbenzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate
SMILESCc1nc2c(Cl)cc(Cl)cc2c(=O)n1C1(C(=O)OCc2ccccc2)CCCC(=O)NC1=O
InChIInChI=1S/C23H19Cl2N3O5/c1-13-26-19-16(10-15(24)11-17(19)25)20(30)28(13)23(9-5-8-18(29)27-21(23)31)22(32)33-12-14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,27,29,31)
InChIKeyIGZBVXLBDQZZEY-UHFFFAOYSA-N
MW488.33 g/mol
LogP3.28
Rot. Bonds4

About benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate

benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate (PubChem CID 166819082) has the molecular formula C23H19Cl2N3O5 and a molecular weight of 488.33 g/mol. Its IUPAC name is benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate
PubChem CID166819082
Molecular FormulaC23H19Cl2N3O5
Molecular Weight488.33 g/mol
Exact Mass487.07
IUPAC Namebenzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate
SMILESCc1nc2c(Cl)cc(Cl)cc2c(=O)n1C1(C(=O)OCc2ccccc2)CCCC(=O)NC1=O
InChIInChI=1S/C23H19Cl2N3O5/c1-13-26-19-16(10-15(24)11-17(19)25)20(30)28(13)23(9-5-8-18(29)27-21(23)31)22(32)33-12-14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,27,29,31)
InChIKeyIGZBVXLBDQZZEY-UHFFFAOYSA-N
XLogP3.28
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate?
The IUPAC name of benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate (CID 166819082) is benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate.
What is the SMILES notation for benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate?
The canonical SMILES for benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate is Cc1nc2c(Cl)cc(Cl)cc2c(=O)n1C1(C(=O)OCc2ccccc2)CCCC(=O)NC1=O.
What is the InChIKey of benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate?
The InChIKey is IGZBVXLBDQZZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O5/c1-13-26-19-16(10-15(24)11-17(19)25)20(30)28(13)23(9-5-8-18(29)27-21(23)31)22(32)33-12-14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,27,29,31).
What are the key properties of benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate?
benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate has a molecular weight of 488.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate is sourced from PubChem (CID 166819082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).