2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide

C27H33Cl2N5O2 — CID 59518966

IUPAC2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(-c2cc(Cl)cc(Cl)c2)nc2ccc(N3CCCN(C(C)C)CC3)cc2c1=O
InChIInChI=1S/C27H33Cl2N5O2/c1-17(2)30-25(35)16-34-26(19-12-20(28)14-21(29)13-19)31-24-7-6-22(15-23(24)27(34)36)33-9-5-8-32(10-11-33)18(3)4/h6-7,12-15,17-18H,5,8-11,16H2,1-4H3,(H,30,35)
InChIKeyVKQBQBXZMSQVMO-UHFFFAOYSA-N
MW530.50 g/mol
LogP4.82
Rot. Bonds6

About 2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide

2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 59518966) has the molecular formula C27H33Cl2N5O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
PubChem CID59518966
Molecular FormulaC27H33Cl2N5O2
Molecular Weight530.50 g/mol
Exact Mass529.20
IUPAC Name2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(-c2cc(Cl)cc(Cl)c2)nc2ccc(N3CCCN(C(C)C)CC3)cc2c1=O
InChIInChI=1S/C27H33Cl2N5O2/c1-17(2)30-25(35)16-34-26(19-12-20(28)14-21(29)13-19)31-24-7-6-22(15-23(24)27(34)36)33-9-5-8-32(10-11-33)18(3)4/h6-7,12-15,17-18H,5,8-11,16H2,1-4H3,(H,30,35)
InChIKeyVKQBQBXZMSQVMO-UHFFFAOYSA-N
XLogP4.82
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide (CID 59518966) is 2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1c(-c2cc(Cl)cc(Cl)c2)nc2ccc(N3CCCN(C(C)C)CC3)cc2c1=O.
What is the InChIKey of 2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is VKQBQBXZMSQVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N5O2/c1-17(2)30-25(35)16-34-26(19-12-20(28)14-21(29)13-19)31-24-7-6-22(15-23(24)27(34)36)33-9-5-8-32(10-11-33)18(3)4/h6-7,12-15,17-18H,5,8-11,16H2,1-4H3,(H,30,35).
What are the key properties of 2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?
2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 530.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 59518966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).