(E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine

C17H21ClN2O4 — CID 169425399

IUPAC(E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine
SMILESClc1c2c(cc3c1NCCC3)CCNCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H17ClN2.C4H4O4/c14-12-11-4-7-15-6-3-9(11)8-10-2-1-5-16-13(10)12;5-3(6)1-2-4(7)8/h8,15-16H,1-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPWHWOCNJNLJANY-WLHGVMLRSA-N
MW352.82 g/mol
LogP2.10
Rot. Bonds2

About (E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine

(E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine (PubChem CID 169425399) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine
PubChem CID169425399
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name(E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine
SMILESClc1c2c(cc3c1NCCC3)CCNCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H17ClN2.C4H4O4/c14-12-11-4-7-15-6-3-9(11)8-10-2-1-5-16-13(10)12;5-3(6)1-2-4(7)8/h8,15-16H,1-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPWHWOCNJNLJANY-WLHGVMLRSA-N
XLogP2.10
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one
CID 71202932
11-chloro-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine
CID 58494621
(E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
CID 158275745
11-bromo-1-methyl-4,6,7,8,9,10-hexahydro-3H-pyrido[2,3-h][3]benzazepin-2-one;(E)-but-2-enedioic acid
CID 162324819
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
but-2-enedioic acid;piperazine
CID 173189024
but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide
CID 66982144
2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine
CID 29078509
1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
CID 58495393
8-chloro-1,2,3,4-tetrahydroquinolin-7-amine
CID 84658817
6-phenyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid
CID 67893760
(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid
CID 6199583

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine?
The IUPAC name of (E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine (CID 169425399) is (E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine.
What is the SMILES notation for (E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine?
The canonical SMILES for (E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine is Clc1c2c(cc3c1NCCC3)CCNCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine?
The InChIKey is PWHWOCNJNLJANY-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H17ClN2.C4H4O4/c14-12-11-4-7-15-6-3-9(11)8-10-2-1-5-16-13(10)12;5-3(6)1-2-4(7)8/h8,15-16H,1-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine?
(E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine has a molecular weight of 352.82 g/mol, XLogP of 2.10, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine is sourced from PubChem (CID 169425399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).