N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine

C27H26N4O — CID 166369497

IUPACN-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine
SMILESc1ccc(CNc2nc(N3Cc4ccccc4OC4(CCC4)C3)nc3ccccc23)cc1
InChIInChI=1S/C27H26N4O/c1-2-9-20(10-3-1)17-28-25-22-12-5-6-13-23(22)29-26(30-25)31-18-21-11-4-7-14-24(21)32-27(19-31)15-8-16-27/h1-7,9-14H,8,15-19H2,(H,28,29,30)
InChIKeyIIHSLJFYARMMNU-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.56
Rot. Bonds4

About N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine

N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine (PubChem CID 166369497) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine
PubChem CID166369497
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC NameN-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine
SMILESc1ccc(CNc2nc(N3Cc4ccccc4OC4(CCC4)C3)nc3ccccc23)cc1
InChIInChI=1S/C27H26N4O/c1-2-9-20(10-3-1)17-28-25-22-12-5-6-13-23(22)29-26(30-25)31-18-21-11-4-7-14-24(21)32-27(19-31)15-8-16-27/h1-7,9-14H,8,15-19H2,(H,28,29,30)
InChIKeyIIHSLJFYARMMNU-UHFFFAOYSA-N
XLogP5.56
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine?
The IUPAC name of N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine (CID 166369497) is N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine.
What is the SMILES notation for N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine?
The canonical SMILES for N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine is c1ccc(CNc2nc(N3Cc4ccccc4OC4(CCC4)C3)nc3ccccc23)cc1.
What is the InChIKey of N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine?
The InChIKey is IIHSLJFYARMMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-2-9-20(10-3-1)17-28-25-22-12-5-6-13-23(22)29-26(30-25)31-18-21-11-4-7-14-24(21)32-27(19-31)15-8-16-27/h1-7,9-14H,8,15-19H2,(H,28,29,30).
What are the key properties of N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine?
N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine has a molecular weight of 422.53 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylquinazolin-4-amine is sourced from PubChem (CID 166369497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).