tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid

C29H30FN3O4 — CID 67256371

IUPACtert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCN1C(=O)COc2nc(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CCC4)cc3)c(-c3ccc(F)cc3)cc21
InChIInChI=1S/C29H30FN3O4/c1-28(2,3)33(27(35)36)29(14-5-15-29)20-10-6-19(7-11-20)25-22(18-8-12-21(30)13-9-18)16-23-26(31-25)37-17-24(34)32(23)4/h6-13,16H,5,14-15,17H2,1-4H3,(H,35,36)
InChIKeyBGKRRWNXXMQURU-UHFFFAOYSA-N
MW503.57 g/mol
LogP6.07
Rot. Bonds4

About tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid

tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 67256371) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID67256371
Molecular FormulaC29H30FN3O4
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Nametert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCN1C(=O)COc2nc(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CCC4)cc3)c(-c3ccc(F)cc3)cc21
InChIInChI=1S/C29H30FN3O4/c1-28(2,3)33(27(35)36)29(14-5-15-29)20-10-6-19(7-11-20)25-22(18-8-12-21(30)13-9-18)16-23-26(31-25)37-17-24(34)32(23)4/h6-13,16H,5,14-15,17H2,1-4H3,(H,35,36)
InChIKeyBGKRRWNXXMQURU-UHFFFAOYSA-N
XLogP6.07
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (CID 67256371) is tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is CN1C(=O)COc2nc(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CCC4)cc3)c(-c3ccc(F)cc3)cc21.
What is the InChIKey of tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is BGKRRWNXXMQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4/c1-28(2,3)33(27(35)36)29(14-5-15-29)20-10-6-19(7-11-20)25-22(18-8-12-21(30)13-9-18)16-23-26(31-25)37-17-24(34)32(23)4/h6-13,16H,5,14-15,17H2,1-4H3,(H,35,36).
What are the key properties of tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 503.57 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[7-(4-fluorophenyl)-1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67256371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).