methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate

C24H25NO3 — CID 23598622

IUPACmethyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2Cc3ccccc3CC3(C=CCCC3)C2)cc1
InChIInChI=1S/C24H25NO3/c1-28-23(27)19-11-9-18(10-12-19)22(26)25-16-21-8-4-3-7-20(21)15-24(17-25)13-5-2-6-14-24/h3-5,7-13H,2,6,14-17H2,1H3
InChIKeyGTHGUNPCBUGUOF-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.40
Rot. Bonds2

About methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate

methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate (PubChem CID 23598622) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate
PubChem CID23598622
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Namemethyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2Cc3ccccc3CC3(C=CCCC3)C2)cc1
InChIInChI=1S/C24H25NO3/c1-28-23(27)19-11-9-18(10-12-19)22(26)25-16-21-8-4-3-7-20(21)15-24(17-25)13-5-2-6-14-24/h3-5,7-13H,2,6,14-17H2,1H3
InChIKeyGTHGUNPCBUGUOF-UHFFFAOYSA-N
XLogP4.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-phenylmethanone
CID 155901303
methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate
CID 126446740
methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate
CID 162637455
(4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110473575
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
1,3-dihydroisoindol-2-yl-(4-fluorophenyl)methanone
CID 62230828
methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
CID 91755368
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide
CID 51080783
methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate
CID 71805783
methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate
CID 71789547
phenyl-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)methanone
CID 134790585

Frequently Asked Questions

What is the IUPAC name of methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate?
The IUPAC name of methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate (CID 23598622) is methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate?
The canonical SMILES for methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2Cc3ccccc3CC3(C=CCCC3)C2)cc1.
What is the InChIKey of methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate?
The InChIKey is GTHGUNPCBUGUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-28-23(27)19-11-9-18(10-12-19)22(26)25-16-21-8-4-3-7-20(21)15-24(17-25)13-5-2-6-14-24/h3-5,7-13H,2,6,14-17H2,1H3.
What are the key properties of methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate?
methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate has a molecular weight of 375.47 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(spiro[3,5-dihydro-1H-2-benzazepine-4,3'-cyclohexene]-2-carbonyl)benzoate is sourced from PubChem (CID 23598622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).