4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C19H15ClN4O2 — CID 58464441

IUPAC4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3Cl)cc1)CCO2
InChIInChI=1S/C19H15ClN4O2/c20-15-4-2-1-3-14(15)12-5-7-13(8-6-12)24-9-10-26-18-16(19(24)25)17(21)22-11-23-18/h1-8,11H,9-10H2,(H2,21,22,23)
InChIKeySSYVJWDKKDSKBE-UHFFFAOYSA-N
MW366.81 g/mol
LogP3.42
Rot. Bonds2

About 4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 58464441) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is 4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID58464441
Molecular FormulaC19H15ClN4O2
Molecular Weight366.81 g/mol
Exact Mass366.09
IUPAC Name4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3Cl)cc1)CCO2
InChIInChI=1S/C19H15ClN4O2/c20-15-4-2-1-3-14(15)12-5-7-13(8-6-12)24-9-10-26-18-16(19(24)25)17(21)22-11-23-18/h1-8,11H,9-10H2,(H2,21,22,23)
InChIKeySSYVJWDKKDSKBE-UHFFFAOYSA-N
XLogP3.42
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 58464441) is 4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3Cl)cc1)CCO2.
What is the InChIKey of 4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is SSYVJWDKKDSKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2/c20-15-4-2-1-3-14(15)12-5-7-13(8-6-12)24-9-10-26-18-16(19(24)25)17(21)22-11-23-18/h1-8,11H,9-10H2,(H2,21,22,23).
What are the key properties of 4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 366.81 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-(2-chlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 58464441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).