N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide

C27H22BrN3O3 — CID 18887447

IUPACN-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide
SMILESCC(Oc1cccc2ccccc12)C(=O)NN1C(=O)c2cc(Br)ccc2NC1c1ccccc1
InChIInChI=1S/C27H22BrN3O3/c1-17(34-24-13-7-11-18-8-5-6-12-21(18)24)26(32)30-31-25(19-9-3-2-4-10-19)29-23-15-14-20(28)16-22(23)27(31)33/h2-17,25,29H,1H3,(H,30,32)
InChIKeyJTEDARGEGPUJTP-UHFFFAOYSA-N
MW516.40 g/mol
LogP5.67
Rot. Bonds5

About N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide

N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide (PubChem CID 18887447) has the molecular formula C27H22BrN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide.

Molecular Properties

Compound NameN-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide
PubChem CID18887447
Molecular FormulaC27H22BrN3O3
Molecular Weight516.40 g/mol
Exact Mass515.08
IUPAC NameN-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide
SMILESCC(Oc1cccc2ccccc12)C(=O)NN1C(=O)c2cc(Br)ccc2NC1c1ccccc1
InChIInChI=1S/C27H22BrN3O3/c1-17(34-24-13-7-11-18-8-5-6-12-21(18)24)26(32)30-31-25(19-9-3-2-4-10-19)29-23-15-14-20(28)16-22(23)27(31)33/h2-17,25,29H,1H3,(H,30,32)
InChIKeyJTEDARGEGPUJTP-UHFFFAOYSA-N
XLogP5.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide?
The IUPAC name of N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide (CID 18887447) is N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide.
What is the SMILES notation for N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide?
The canonical SMILES for N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide is CC(Oc1cccc2ccccc12)C(=O)NN1C(=O)c2cc(Br)ccc2NC1c1ccccc1.
What is the InChIKey of N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide?
The InChIKey is JTEDARGEGPUJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O3/c1-17(34-24-13-7-11-18-8-5-6-12-21(18)24)26(32)30-31-25(19-9-3-2-4-10-19)29-23-15-14-20(28)16-22(23)27(31)33/h2-17,25,29H,1H3,(H,30,32).
What are the key properties of N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide?
N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide has a molecular weight of 516.40 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-naphthalen-1-yloxypropanamide is sourced from PubChem (CID 18887447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).