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

C23H30N4O3 — CID 59440849

IUPAC4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)(O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C23H30N4O3/c1-23(2,29)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)27-11-12-30-21-19(22(27)28)20(24)25-14-26-21/h7-10,14-16,29H,3-6,11-13H2,1-2H3,(H2,24,25,26)
InChIKeyFNQZTVFWIXAXPH-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.53
Rot. Bonds4

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

4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 59440849) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID59440849
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)(O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C23H30N4O3/c1-23(2,29)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)27-11-12-30-21-19(22(27)28)20(24)25-14-26-21/h7-10,14-16,29H,3-6,11-13H2,1-2H3,(H2,24,25,26)
InChIKeyFNQZTVFWIXAXPH-UHFFFAOYSA-N
XLogP3.53
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 59440849) is 4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CC(C)(O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1.
What is the InChIKey of 4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is FNQZTVFWIXAXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(2,29)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)27-11-12-30-21-19(22(27)28)20(24)25-14-26-21/h7-10,14-16,29H,3-6,11-13H2,1-2H3,(H2,24,25,26).
What are the key properties of 4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 410.52 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 59440849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).