benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate

C23H17Cl2N3O3 — CID 135929573

IUPACbenzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate
SMILESO=C(Nc1ccc2nc(Cc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1)OCc1ccccc1
InChIInChI=1S/C23H17Cl2N3O3/c24-18-8-6-15(10-19(18)25)11-21-27-20-9-7-16(12-17(20)22(29)28-21)26-23(30)31-13-14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,26,30)(H,27,28,29)
InChIKeyBZWYWSWWGQINFW-UHFFFAOYSA-N
MW454.31 g/mol
LogP5.57
Rot. Bonds5

About benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate

benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate (PubChem CID 135929573) has the molecular formula C23H17Cl2N3O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate
PubChem CID135929573
Molecular FormulaC23H17Cl2N3O3
Molecular Weight454.31 g/mol
Exact Mass453.06
IUPAC Namebenzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate
SMILESO=C(Nc1ccc2nc(Cc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1)OCc1ccccc1
InChIInChI=1S/C23H17Cl2N3O3/c24-18-8-6-15(10-19(18)25)11-21-27-20-9-7-16(12-17(20)22(29)28-21)26-23(30)31-13-14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,26,30)(H,27,28,29)
InChIKeyBZWYWSWWGQINFW-UHFFFAOYSA-N
XLogP5.57
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate?
The IUPAC name of benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate (CID 135929573) is benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate?
The canonical SMILES for benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate is O=C(Nc1ccc2nc(Cc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate?
The InChIKey is BZWYWSWWGQINFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3/c24-18-8-6-15(10-19(18)25)11-21-27-20-9-7-16(12-17(20)22(29)28-21)26-23(30)31-13-14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,26,30)(H,27,28,29).
What are the key properties of benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate?
benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate has a molecular weight of 454.31 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-6-yl]carbamate is sourced from PubChem (CID 135929573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).