2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

C22H20N4O3 — CID 46926030

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESCOc1ccccc1C1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2
InChIInChI=1S/C22H20N4O3/c1-28-17-11-4-2-7-13(17)20-19-15(9-6-10-16(19)27)23-21(25-20)26-22-24-14-8-3-5-12-18(14)29-22/h2-5,7-8,11-12,20H,6,9-10H2,1H3,(H2,23,24,25,26)
InChIKeyRTHIFOVBFAEADB-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.96
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 46926030) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
PubChem CID46926030
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESCOc1ccccc1C1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2
InChIInChI=1S/C22H20N4O3/c1-28-17-11-4-2-7-13(17)20-19-15(9-6-10-16(19)27)23-21(25-20)26-22-24-14-8-3-5-12-18(14)29-22/h2-5,7-8,11-12,20H,6,9-10H2,1H3,(H2,23,24,25,26)
InChIKeyRTHIFOVBFAEADB-UHFFFAOYSA-N
XLogP3.96
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 46926030) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is COc1ccccc1C1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is RTHIFOVBFAEADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-28-17-11-4-2-7-13(17)20-19-15(9-6-10-16(19)27)23-21(25-20)26-22-24-14-8-3-5-12-18(14)29-22/h2-5,7-8,11-12,20H,6,9-10H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 388.43 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 46926030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).