tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate

C14H18BrN3O3 — CID 156518775

IUPACtert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cc(Br)cnc2NC1=O
InChIInChI=1S/C14H18BrN3O3/c1-14(2,3)21-13(20)17-10-5-4-8-6-9(15)7-16-11(8)18-12(10)19/h6-7,10H,4-5H2,1-3H3,(H,17,20)(H,16,18,19)/t10-/m0/s1
InChIKeyVPHVCVDPFHIEBT-JTQLQIEISA-N
MW356.22 g/mol
LogP2.62
Rot. Bonds1

About tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate

tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate (PubChem CID 156518775) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate
PubChem CID156518775
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Nametert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cc(Br)cnc2NC1=O
InChIInChI=1S/C14H18BrN3O3/c1-14(2,3)21-13(20)17-10-5-4-8-6-9(15)7-16-11(8)18-12(10)19/h6-7,10H,4-5H2,1-3H3,(H,17,20)(H,16,18,19)/t10-/m0/s1
InChIKeyVPHVCVDPFHIEBT-JTQLQIEISA-N
XLogP2.62
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate (CID 156518775) is tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCc2cc(Br)cnc2NC1=O.
What is the InChIKey of tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate?
The InChIKey is VPHVCVDPFHIEBT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-14(2,3)21-13(20)17-10-5-4-8-6-9(15)7-16-11(8)18-12(10)19/h6-7,10H,4-5H2,1-3H3,(H,17,20)(H,16,18,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate?
tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate has a molecular weight of 356.22 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7S)-3-bromo-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate is sourced from PubChem (CID 156518775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).