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

C29H35F2N3O7 — CID 159873361

About (4S,4aS,5aR,12aR)-9-[2-(3,3-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-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-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 159873361) has the molecular formula C29H35F2N3O7 and a molecular weight of 575.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[2-(3,3-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-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-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 159873361
• Molecular Formula: C29H35F2N3O7
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.24
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[2-(3,3-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCC2CC(F)(F)C2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H35F2N3O7/c1-33(2)17-9-13(6-5-12-10-28(30,31)11-12)22(35)19-15(17)7-14-8-16-21(34(3)4)24(37)20(27(32)40)26(39)29(16,41)25(38)18(14)23(19)36/h9,12,14,16,21,35-36,39,41H,5-8,10-11H2,1-4H3,(H2,32,40)/t14-,16-,21-,29-/m0/s1
• InChIKey: BVXIWUGKLJDYGG-FDIAEVORSA-N
• XLogP: 2.01
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-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-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 159873361) is (4S,4aS,5aR,12aR)-9-[2-(3,3-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-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-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-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-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCC2CC(F)(F)C2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is BVXIWUGKLJDYGG-FDIAEVORSA-N. The full InChI is InChI=1S/C29H35F2N3O7/c1-33(2)17-9-13(6-5-12-10-28(30,31)11-12)22(35)19-15(17)7-14-8-16-21(34(3)4)24(37)20(27(32)40)26(39)29(16,41)25(38)18(14)23(19)36/h9,12,14,16,21,35-36,39,41H,5-8,10-11H2,1-4H3,(H2,32,40)/t14-,16-,21-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[2-(3,3-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-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-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 575.61 g/mol, XLogP of 2.01, 6 rotatable bonds, 5 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-difluorocyclobutyl)ethyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 159873361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).