2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

C27H23N5O3 — CID 5348626

IUPAC2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1nnc2ccccc21
InChIInChI=1S/C27H23N5O3/c1-34-25-13-12-18(15-19(25)16-32-24-11-5-4-10-23(24)29-30-32)26-28-22-9-3-2-8-21(22)27(33)31(26)17-20-7-6-14-35-20/h2-15,26,28H,16-17H2,1H3
InChIKeyYRZWHERKXINQTO-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.85
Rot. Bonds6

About 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 5348626) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
PubChem CID5348626
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1nnc2ccccc21
InChIInChI=1S/C27H23N5O3/c1-34-25-13-12-18(15-19(25)16-32-24-11-5-4-10-23(24)29-30-32)26-28-22-9-3-2-8-21(22)27(33)31(26)17-20-7-6-14-35-20/h2-15,26,28H,16-17H2,1H3
InChIKeyYRZWHERKXINQTO-UHFFFAOYSA-N
XLogP4.85
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (CID 5348626) is 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1nnc2ccccc21.
What is the InChIKey of 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is YRZWHERKXINQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-34-25-13-12-18(15-19(25)16-32-24-11-5-4-10-23(24)29-30-32)26-28-22-9-3-2-8-21(22)27(33)31(26)17-20-7-6-14-35-20/h2-15,26,28H,16-17H2,1H3.
What are the key properties of 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 465.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 5348626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).