6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one

C27H29N3O3 — CID 163231351

IUPAC6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one
SMILESCCCN1C(=O)COc2nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C27H29N3O3/c1-3-13-30-22-14-21(18-7-5-4-6-8-18)24(29-25(22)33-15-23(30)31)19-9-11-20(12-10-19)27(28)16-26(2,32)17-27/h4-12,14,32H,3,13,15-17,28H2,1-2H3
InChIKeyTVEPNGFDBLRHKR-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.25
Rot. Bonds5

About 6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one

6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 163231351) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one
PubChem CID163231351
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one
SMILESCCCN1C(=O)COc2nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C27H29N3O3/c1-3-13-30-22-14-21(18-7-5-4-6-8-18)24(29-25(22)33-15-23(30)31)19-9-11-20(12-10-19)27(28)16-26(2,32)17-27/h4-12,14,32H,3,13,15-17,28H2,1-2H3
InChIKeyTVEPNGFDBLRHKR-UHFFFAOYSA-N
XLogP4.25
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one (CID 163231351) is 6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one is CCCN1C(=O)COc2nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)cc21.
What is the InChIKey of 6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is TVEPNGFDBLRHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-13-30-22-14-21(18-7-5-4-6-8-18)24(29-25(22)33-15-23(30)31)19-9-11-20(12-10-19)27(28)16-26(2,32)17-27/h4-12,14,32H,3,13,15-17,28H2,1-2H3.
What are the key properties of 6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one?
6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 443.55 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-7-phenyl-1-propylpyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 163231351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).