methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate

C26H29ClN2O3 — CID 166010066

IUPACmethyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate
SMILESC#CCOc1ccc2c(c1)CCc1ccc(Cl)cc1N2CCCCNC/C=C/C(=O)OC
InChIInChI=1S/C26H29ClN2O3/c1-3-17-32-23-12-13-24-21(18-23)9-8-20-10-11-22(27)19-25(20)29(24)16-5-4-14-28-15-6-7-26(30)31-2/h1,6-7,10-13,18-19,28H,4-5,8-9,14-17H2,2H3/b7-6+
InChIKeyWECNGTDXDIDTQO-VOTSOKGWSA-N
MW452.98 g/mol
LogP4.69
Rot. Bonds10

About methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate

methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate (PubChem CID 166010066) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate
PubChem CID166010066
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Namemethyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate
SMILESC#CCOc1ccc2c(c1)CCc1ccc(Cl)cc1N2CCCCNC/C=C/C(=O)OC
InChIInChI=1S/C26H29ClN2O3/c1-3-17-32-23-12-13-24-21(18-23)9-8-20-10-11-22(27)19-25(20)29(24)16-5-4-14-28-15-6-7-26(30)31-2/h1,6-7,10-13,18-19,28H,4-5,8-9,14-17H2,2H3/b7-6+
InChIKeyWECNGTDXDIDTQO-VOTSOKGWSA-N
XLogP4.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate
CID 155383171
ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate
CID 167636124
ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate
CID 166010153
4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-amine
CID 155367633
ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
CID 155383113
(E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid
CID 155367461
(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid
CID 174189980
ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate
CID 155383172
(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide
CID 155367486
ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate
CID 166010102
ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate
CID 155733727
ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate
CID 167649679

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate?
The IUPAC name of methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate (CID 166010066) is methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate is C#CCOc1ccc2c(c1)CCc1ccc(Cl)cc1N2CCCCNC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate?
The InChIKey is WECNGTDXDIDTQO-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-3-17-32-23-12-13-24-21(18-23)9-8-20-10-11-22(27)19-25(20)29(24)16-5-4-14-28-15-6-7-26(30)31-2/h1,6-7,10-13,18-19,28H,4-5,8-9,14-17H2,2H3/b7-6+.
What are the key properties of methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate?
methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate has a molecular weight of 452.98 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate is sourced from PubChem (CID 166010066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).