4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C25H31N5O3 — CID 59440860

IUPAC4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)N4CCCC4)CC3)cc1)CCO2
InChIInChI=1S/C25H31N5O3/c26-23-22-24(28-16-27-23)33-14-13-30(25(22)32)20-9-7-19(8-10-20)18-5-3-17(4-6-18)15-21(31)29-11-1-2-12-29/h7-10,16-18H,1-6,11-15H2,(H2,26,27,28)
InChIKeyVGEOYWKVBHUKKJ-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.38
Rot. Bonds4

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

4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 59440860) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID59440860
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)N4CCCC4)CC3)cc1)CCO2
InChIInChI=1S/C25H31N5O3/c26-23-22-24(28-16-27-23)33-14-13-30(25(22)32)20-9-7-19(8-10-20)18-5-3-17(4-6-18)15-21(31)29-11-1-2-12-29/h7-10,16-18H,1-6,11-15H2,(H2,26,27,28)
InChIKeyVGEOYWKVBHUKKJ-UHFFFAOYSA-N
XLogP3.38
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 59440860) is 4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)N4CCCC4)CC3)cc1)CCO2.
What is the InChIKey of 4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is VGEOYWKVBHUKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c26-23-22-24(28-16-27-23)33-14-13-30(25(22)32)20-9-7-19(8-10-20)18-5-3-17(4-6-18)15-21(31)29-11-1-2-12-29/h7-10,16-18H,1-6,11-15H2,(H2,26,27,28).
What are the key properties of 4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 449.56 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 59440860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).