2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one

C23H21FN4O2 — CID 4897010

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC2c1cccc(F)c1
InChIInChI=1S/C23H21FN4O2/c1-23(2)11-16-19(17(29)12-23)20(13-6-5-7-14(24)10-13)27-21(25-16)28-22-26-15-8-3-4-9-18(15)30-22/h3-10,20H,11-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyZMCOZEBHXBMRDZ-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.72
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one

2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 4897010) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
PubChem CID4897010
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC2c1cccc(F)c1
InChIInChI=1S/C23H21FN4O2/c1-23(2)11-16-19(17(29)12-23)20(13-6-5-7-14(24)10-13)27-21(25-16)28-22-26-15-8-3-4-9-18(15)30-22/h3-10,20H,11-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyZMCOZEBHXBMRDZ-UHFFFAOYSA-N
XLogP4.72
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one (CID 4897010) is 2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC2c1cccc(F)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is ZMCOZEBHXBMRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-23(2)11-16-19(17(29)12-23)20(13-6-5-7-14(24)10-13)27-21(25-16)28-22-26-15-8-3-4-9-18(15)30-22/h3-10,20H,11-12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 404.45 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 4897010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).