ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate

C24H26ClN3O3 — CID 130350207

IUPACethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)cc(Cl)c2N(N)CC1
InChIInChI=1S/C24H26ClN3O3/c1-2-31-24(30)18-9-12-28(26)22-20(13-18)14-19(15-21(22)25)16-5-7-17(8-6-16)23(29)27-10-3-4-11-27/h5-8,13-15H,2-4,9-12,26H2,1H3
InChIKeyHSUKGGRKPYRWAR-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.27
Rot. Bonds4

About ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate

ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate (PubChem CID 130350207) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate
PubChem CID130350207
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Nameethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)cc(Cl)c2N(N)CC1
InChIInChI=1S/C24H26ClN3O3/c1-2-31-24(30)18-9-12-28(26)22-20(13-18)14-19(15-21(22)25)16-5-7-17(8-6-16)23(29)27-10-3-4-11-27/h5-8,13-15H,2-4,9-12,26H2,1H3
InChIKeyHSUKGGRKPYRWAR-UHFFFAOYSA-N
XLogP4.27
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 130350237
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate
CID 157282870
2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228856
2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
ethyl 2-chloro-5,6,7,8-tetrahydroindolizine-3-carboxylate
CID 146496064
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate (CID 130350207) is ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)cc(Cl)c2N(N)CC1.
What is the InChIKey of ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is HSUKGGRKPYRWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-2-31-24(30)18-9-12-28(26)22-20(13-18)14-19(15-21(22)25)16-5-7-17(8-6-16)23(29)27-10-3-4-11-27/h5-8,13-15H,2-4,9-12,26H2,1H3.
What are the key properties of ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate?
ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 439.94 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 130350207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).