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

C19H27N3O5 — CID 123710028

IUPACtert-butyl N-methyl-N-[1-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC1Oc2ccccc2NC(=O)C1NC(=O)C(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O5/c1-11(22(6)18(25)27-19(3,4)5)16(23)21-15-12(2)26-14-10-8-7-9-13(14)20-17(15)24/h7-12,15H,1-6H3,(H,20,24)(H,21,23)
InChIKeyWXVUFJNNCLZXCS-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.15
Rot. Bonds3

About 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

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 (PubChem CID 123710028) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID123710028
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nametert-butyl N-methyl-N-[1-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC1Oc2ccccc2NC(=O)C1NC(=O)C(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O5/c1-11(22(6)18(25)27-19(3,4)5)16(23)21-15-12(2)26-14-10-8-7-9-13(14)20-17(15)24/h7-12,15H,1-6H3,(H,20,24)(H,21,23)
InChIKeyWXVUFJNNCLZXCS-UHFFFAOYSA-N
XLogP2.15
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1Oc2ccccc2NC(=O)C1NC(=O)C(C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WXVUFJNNCLZXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-11(22(6)18(25)27-19(3,4)5)16(23)21-15-12(2)26-14-10-8-7-9-13(14)20-17(15)24/h7-12,15H,1-6H3,(H,20,24)(H,21,23).
What are the key properties of 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?
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 has a molecular weight of 377.44 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123710028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).