11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid

C21H29BrN2O5 — CID 162328098

IUPAC11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid
SMILESCO[C@@H](C)CN1CCCc2cc3c(c(Br)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H25BrN2O.C4H4O4/c1-12(21-2)11-20-9-3-4-14-10-13-5-7-19-8-6-15(13)16(18)17(14)20;5-3(6)1-2-4(7)8/h10,12,19H,3-9,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1
InChIKeyRGOYDEWVUBSDTA-GYDOPSIJSA-N
MW469.38 g/mol
LogP2.64
Rot. Bonds5

About 11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid

11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid (PubChem CID 162328098) has the molecular formula C21H29BrN2O5 and a molecular weight of 469.38 g/mol. Its IUPAC name is 11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid
PubChem CID162328098
Molecular FormulaC21H29BrN2O5
Molecular Weight469.38 g/mol
Exact Mass468.13
IUPAC Name11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid
SMILESCO[C@@H](C)CN1CCCc2cc3c(c(Br)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H25BrN2O.C4H4O4/c1-12(21-2)11-20-9-3-4-14-10-13-5-7-19-8-6-15(13)16(18)17(14)20;5-3(6)1-2-4(7)8/h10,12,19H,3-9,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1
InChIKeyRGOYDEWVUBSDTA-GYDOPSIJSA-N
XLogP2.64
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid?
The IUPAC name of 11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid (CID 162328098) is 11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid.
What is the SMILES notation for 11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid?
The canonical SMILES for 11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid is CO[C@@H](C)CN1CCCc2cc3c(c(Br)c21)CCNCC3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid?
The InChIKey is RGOYDEWVUBSDTA-GYDOPSIJSA-N. The full InChI is InChI=1S/C17H25BrN2O.C4H4O4/c1-12(21-2)11-20-9-3-4-14-10-13-5-7-19-8-6-15(13)16(18)17(14)20;5-3(6)1-2-4(7)8/h10,12,19H,3-9,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1.
What are the key properties of 11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid?
11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid has a molecular weight of 469.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid is sourced from PubChem (CID 162328098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).