9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C22H23ClFN3O7 — CID 123631082

About 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123631082) has the molecular formula C22H23ClFN3O7 and a molecular weight of 495.89 g/mol. Its IUPAC name is 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123631082
• Molecular Formula: C22H23ClFN3O7
• Molecular Weight: 495.89 g/mol
• Exact Mass: 495.12
• IUPAC Name: 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)C(NCCCCl)C2CC3Cc4c(F)cc(N)c(O)c4C(=O)C3C(=O)C2(O)C1=O
• InChI: InChI=1S/C22H23ClFN3O7/c23-2-1-3-27-15-9-5-7-4-8-10(24)6-11(25)16(28)13(8)17(29)12(7)19(31)22(9,34)20(32)14(18(15)30)21(26)33/h6-7,9,12,14-15,27-28,34H,1-5,25H2,(H2,26,33)
• InChIKey: CVFFRFMAQPQQPW-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 189.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.89
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123631082) is 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C(NCCCCl)C2CC3Cc4c(F)cc(N)c(O)c4C(=O)C3C(=O)C2(O)C1=O.

What is the InChIKey of 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is CVFFRFMAQPQQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O7/c23-2-1-3-27-15-9-5-7-4-8-10(24)6-11(25)16(28)13(8)17(29)12(7)19(31)22(9,34)20(32)14(18(15)30)21(26)33/h6-7,9,12,14-15,27-28,34H,1-5,25H2,(H2,26,33).

What are the key properties of 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 495.89 g/mol, XLogP of -0.75, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123631082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).