13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

C24H28FN5O4S2 — CID 155323071

About 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (PubChem CID 155323071) has the molecular formula C24H28FN5O4S2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• PubChem CID: 155323071
• Molecular Formula: C24H28FN5O4S2
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.16
• IUPAC Name: 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• SMILES: Cc1cc(NC(=O)c2c3c(cn2C)S(=O)NC2CN(C(=O)C(=O)NCC4CC4)CC2CS3)ccc1F
• InChI: InChI=1S/C24H28FN5O4S2/c1-13-7-16(5-6-17(13)25)27-22(31)20-21-19(11-29(20)2)36(34)28-18-10-30(9-15(18)12-35-21)24(33)23(32)26-8-14-3-4-14/h5-7,11,14-15,18,28H,3-4,8-10,12H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: NDUPSIJWGFFUAB-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 112.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The IUPAC name of 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (CID 155323071) is 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

What is the SMILES notation for 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The canonical SMILES for 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is Cc1cc(NC(=O)c2c3c(cn2C)S(=O)NC2CN(C(=O)C(=O)NCC4CC4)CC2CS3)ccc1F.

What is the InChIKey of 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The InChIKey is NDUPSIJWGFFUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4S2/c1-13-7-16(5-6-17(13)25)27-22(31)20-21-19(11-29(20)2)36(34)28-18-10-30(9-15(18)12-35-21)24(33)23(32)26-8-14-3-4-14/h5-7,11,14-15,18,28H,3-4,8-10,12H2,1-2H3,(H,26,32)(H,27,31).

What are the key properties of 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 155323071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).