(4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H30F3N3O8 — CID 146397606

About (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 146397606) has the molecular formula C28H30F3N3O8 and a molecular weight of 593.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 146397606
• Molecular Formula: C28H30F3N3O8
• Molecular Weight: 593.56 g/mol
• Exact Mass: 593.20
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CC5CCC(F)(F)C5)cc(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C28H30F3N3O8/c1-34(2)20-13-7-11-6-12-14(29)8-15(33-16(35)5-10-3-4-27(30,31)9-10)21(36)18(12)22(37)17(11)24(39)28(13,42)25(40)19(23(20)38)26(32)41/h8,10-11,13,20,36-37,40,42H,3-7,9H2,1-2H3,(H2,32,41)(H,33,35)/t10?,11-,13-,20-,28-/m0/s1
• InChIKey: JUBFBJOLUWUYEI-JLFJYZBESA-N
• XLogP: 1.87
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 146397606) is (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CC5CCC(F)(F)C5)cc(F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is JUBFBJOLUWUYEI-JLFJYZBESA-N. The full InChI is InChI=1S/C28H30F3N3O8/c1-34(2)20-13-7-11-6-12-14(29)8-15(33-16(35)5-10-3-4-27(30,31)9-10)21(36)18(12)22(37)17(11)24(39)28(13,42)25(40)19(23(20)38)26(32)41/h8,10-11,13,20,36-37,40,42H,3-7,9H2,1-2H3,(H2,32,41)(H,33,35)/t10?,11-,13-,20-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 593.56 g/mol, XLogP of 1.87, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 146397606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).