16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C25H19Br2NO3 — CID 3105004

IUPAC16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCc2ccccc2)C2(Br)c3ccccc3C1(Br)c1ccccc12
InChIInChI=1S/C25H19Br2NO3/c26-24-16-10-4-6-12-18(16)25(27,19-13-7-5-11-17(19)24)21(23(30)31)20(24)22(29)28-14-15-8-2-1-3-9-15/h1-13,20-21H,14H2,(H,28,29)(H,30,31)
InChIKeyGCGLGKMZCPDQRT-UHFFFAOYSA-N
MW541.24 g/mol
LogP4.92
Rot. Bonds4

About 16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 3105004) has the molecular formula C25H19Br2NO3 and a molecular weight of 541.24 g/mol. Its IUPAC name is 16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID3105004
Molecular FormulaC25H19Br2NO3
Molecular Weight541.24 g/mol
Exact Mass538.97
IUPAC Name16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCc2ccccc2)C2(Br)c3ccccc3C1(Br)c1ccccc12
InChIInChI=1S/C25H19Br2NO3/c26-24-16-10-4-6-12-18(16)25(27,19-13-7-5-11-17(19)24)21(23(30)31)20(24)22(29)28-14-15-8-2-1-3-9-15/h1-13,20-21H,14H2,(H,28,29)(H,30,31)
InChIKeyGCGLGKMZCPDQRT-UHFFFAOYSA-N
XLogP4.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.24
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid with MolForge

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Related Compounds

cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
(1R)-N-benzyl-2,2-diphenylcyclopropane-1-carboxamide
CID 1247410
cis-(2S,3R)-N-benzyl-2,3-diphenylcyclopropane-1-carboxamide
CID 101216317
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114331312
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
N-benzylcyclobutanecarboxamide
CID 730128
N-benzylcyclopentanecarboxamide
CID 835634
16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6611403
3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835964
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323

Frequently Asked Questions

What is the IUPAC name of 16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of 16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 3105004) is 16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.
What is the SMILES notation for 16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for 16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is O=C(O)C1C(C(=O)NCc2ccccc2)C2(Br)c3ccccc3C1(Br)c1ccccc12.
What is the InChIKey of 16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is GCGLGKMZCPDQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Br2NO3/c26-24-16-10-4-6-12-18(16)25(27,19-13-7-5-11-17(19)24)21(23(30)31)20(24)22(29)28-14-15-8-2-1-3-9-15/h1-13,20-21H,14H2,(H,28,29)(H,30,31).
What are the key properties of 16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 541.24 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(benzylcarbamoyl)-1,8-dibromotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 3105004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).