tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate

C20H19F2N3O4 — CID 154628975

IUPACtert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2ncccc2c(=O)o1
InChIInChI=1S/C20H19F2N3O4/c1-20(2,3)29-19(27)24-15(9-11-7-12(21)10-13(22)8-11)17-25-16-14(18(26)28-17)5-4-6-23-16/h4-8,10,15H,9H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyADRHGNDYERQMPP-HNNXBMFYSA-N
MW403.39 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate

tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate (PubChem CID 154628975) has the molecular formula C20H19F2N3O4 and a molecular weight of 403.39 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
PubChem CID154628975
Molecular FormulaC20H19F2N3O4
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Nametert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2ncccc2c(=O)o1
InChIInChI=1S/C20H19F2N3O4/c1-20(2,3)29-19(27)24-15(9-11-7-12(21)10-13(22)8-11)17-25-16-14(18(26)28-17)5-4-6-23-16/h4-8,10,15H,9H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyADRHGNDYERQMPP-HNNXBMFYSA-N
XLogP3.67
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 154629000
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tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
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tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
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tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate (CID 154628975) is tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2ncccc2c(=O)o1.
What is the InChIKey of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate?
The InChIKey is ADRHGNDYERQMPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19F2N3O4/c1-20(2,3)29-19(27)24-15(9-11-7-12(21)10-13(22)8-11)17-25-16-14(18(26)28-17)5-4-6-23-16/h4-8,10,15H,9H2,1-3H3,(H,24,27)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate?
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate has a molecular weight of 403.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate is sourced from PubChem (CID 154628975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).