2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide

C30H29FN4O3 — CID 153324832

About 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide

2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide (PubChem CID 153324832) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide
• PubChem CID: 153324832
• Molecular Formula: C30H29FN4O3
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.22
• IUPAC Name: 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide
• SMILES: C=CC(=O)N1CCc2c(cccc2-c2c(F)cc(CC(N)=O)c3[nH]c4cc(CC(=O)N(C)C)ccc4c23)C1
• InChI: InChI=1S/C30H29FN4O3/c1-4-26(37)35-11-10-20-18(16-35)6-5-7-21(20)28-23(31)14-19(15-25(32)36)30-29(28)22-9-8-17(12-24(22)33-30)13-27(38)34(2)3/h4-9,12,14,33H,1,10-11,13,15-16H2,2-3H3,(H2,32,36)
• InChIKey: LLTVWDNAAFVXTN-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 99.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide (CID 153324832) is 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide is C=CC(=O)N1CCc2c(cccc2-c2c(F)cc(CC(N)=O)c3[nH]c4cc(CC(=O)N(C)C)ccc4c23)C1.

What is the InChIKey of 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide?

The InChIKey is LLTVWDNAAFVXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-4-26(37)35-11-10-20-18(16-35)6-5-7-21(20)28-23(31)14-19(15-25(32)36)30-29(28)22-9-8-17(12-24(22)33-30)13-27(38)34(2)3/h4-9,12,14,33H,1,10-11,13,15-16H2,2-3H3,(H2,32,36).

What are the key properties of 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide?

2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide has a molecular weight of 512.59 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 153324832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).