2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one

C25H24N4O2 — CID 44607600

IUPAC2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
SMILESO=C1CC(c2ccccc2)CC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2
InChIInChI=1S/C25H24N4O2/c30-20-15-17(16-8-2-1-3-9-16)14-19-22(20)25(12-6-7-13-25)29-23(26-19)28-24-27-18-10-4-5-11-21(18)31-24/h1-5,8-11,17H,6-7,12-15H2,(H2,26,27,28,29)
InChIKeyMTBUYAIXSCJZNI-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.91
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one

2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one (PubChem CID 44607600) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
PubChem CID44607600
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
SMILESO=C1CC(c2ccccc2)CC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2
InChIInChI=1S/C25H24N4O2/c30-20-15-17(16-8-2-1-3-9-16)14-19-22(20)25(12-6-7-13-25)29-23(26-19)28-24-27-18-10-4-5-11-21(18)31-24/h1-5,8-11,17H,6-7,12-15H2,(H2,26,27,28,29)
InChIKeyMTBUYAIXSCJZNI-UHFFFAOYSA-N
XLogP4.91
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.91
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)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one (CID 44607600) is 2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one is O=C1CC(c2ccccc2)CC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The InChIKey is MTBUYAIXSCJZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c30-20-15-17(16-8-2-1-3-9-16)14-19-22(20)25(12-6-7-13-25)29-23(26-19)28-24-27-18-10-4-5-11-21(18)31-24/h1-5,8-11,17H,6-7,12-15H2,(H2,26,27,28,29).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one has a molecular weight of 412.49 g/mol, XLogP of 4.91, 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)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one is sourced from PubChem (CID 44607600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).