tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate

C21H25N3O4 — CID 70169422

IUPACtert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate
SMILESCC1Oc2ccc(C(c3cccnc3)N(C)C(=O)OC(C)(C)C)cc2NC1=O
InChIInChI=1S/C21H25N3O4/c1-13-19(25)23-16-11-14(8-9-17(16)27-13)18(15-7-6-10-22-12-15)24(5)20(26)28-21(2,3)4/h6-13,18H,1-5H3,(H,23,25)
InChIKeyKEWORQUXYHIAMJ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate

tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate (PubChem CID 70169422) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate
PubChem CID70169422
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nametert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate
SMILESCC1Oc2ccc(C(c3cccnc3)N(C)C(=O)OC(C)(C)C)cc2NC1=O
InChIInChI=1S/C21H25N3O4/c1-13-19(25)23-16-11-14(8-9-17(16)27-13)18(15-7-6-10-22-12-15)24(5)20(26)28-21(2,3)4/h6-13,18H,1-5H3,(H,23,25)
InChIKeyKEWORQUXYHIAMJ-UHFFFAOYSA-N
XLogP3.76
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate with MolForge

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Related Compounds

6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate
CID 20810220
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-3-carboxamide
CID 17424246
6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116940571
tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate
CID 22385651
tert-butyl N-methyl-N-[1-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 123710028
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyridin-3-ylpropanamide
CID 40686360
(2R)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-phenoxy-2-phenylacetamide
CID 51955827
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate (CID 70169422) is tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate is CC1Oc2ccc(C(c3cccnc3)N(C)C(=O)OC(C)(C)C)cc2NC1=O.
What is the InChIKey of tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate?
The InChIKey is KEWORQUXYHIAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-19(25)23-16-11-14(8-9-17(16)27-13)18(15-7-6-10-22-12-15)24(5)20(26)28-21(2,3)4/h6-13,18H,1-5H3,(H,23,25).
What are the key properties of tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate?
tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate has a molecular weight of 383.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-pyridin-3-ylmethyl]carbamate is sourced from PubChem (CID 70169422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).