tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate

C18H24BrNO4 — CID 90799030

IUPACtert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate
SMILESCOc1cc2c(cc1Br)CCCC(=O)N2CCC(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrNO4/c1-18(2,3)24-17(22)8-9-20-14-11-15(23-4)13(19)10-12(14)6-5-7-16(20)21/h10-11H,5-9H2,1-4H3
InChIKeyVDPFTBPJYKTHKK-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate

tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate (PubChem CID 90799030) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate
PubChem CID90799030
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Nametert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate
SMILESCOc1cc2c(cc1Br)CCCC(=O)N2CCC(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrNO4/c1-18(2,3)24-17(22)8-9-20-14-11-15(23-4)13(19)10-12(14)6-5-7-16(20)21/h10-11H,5-9H2,1-4H3
InChIKeyVDPFTBPJYKTHKK-UHFFFAOYSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate (CID 90799030) is tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate is COc1cc2c(cc1Br)CCCC(=O)N2CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate?
The InChIKey is VDPFTBPJYKTHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-18(2,3)24-17(22)8-9-20-14-11-15(23-4)13(19)10-12(14)6-5-7-16(20)21/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate?
tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate has a molecular weight of 398.30 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanoate is sourced from PubChem (CID 90799030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).