tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate

C18H24N2O3 — CID 102179434

IUPACtert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1=CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)19-15-11-7-8-12-20(16(15)21)13-14-9-5-4-6-10-14/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,19,22)
InChIKeyPVWDHPIUCCMDEQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate

tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate (PubChem CID 102179434) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate
PubChem CID102179434
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1=CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)19-15-11-7-8-12-20(16(15)21)13-14-9-5-4-6-10-14/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,19,22)
InChIKeyPVWDHPIUCCMDEQ-UHFFFAOYSA-N
XLogP3.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate?
The IUPAC name of tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate (CID 102179434) is tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate is CC(C)(C)OC(=O)NC1=CCCCN(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate?
The InChIKey is PVWDHPIUCCMDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)19-15-11-7-8-12-20(16(15)21)13-14-9-5-4-6-10-14/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate?
tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate has a molecular weight of 316.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate is sourced from PubChem (CID 102179434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).