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

C30H32F2N4O7 — CID 137475593

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

(4S,4aR,5aR)-9-[(3,5-difluorophenyl)methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475593) has the molecular formula C30H32F2N4O7 and a molecular weight of 598.60 g/mol. Its IUPAC name is (4S,4aR,5aR)-9-[(3,5-difluorophenyl)methylamino]-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,4aR,5aR)-9-[(3,5-difluorophenyl)methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137475593
• Molecular Formula: C30H32F2N4O7
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.22
• IUPAC Name: (4S,4aR,5aR)-9-[(3,5-difluorophenyl)methylamino]-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(NCc2cc(F)cc(F)c2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C30H32F2N4O7/c1-35(2)19-10-18(34-11-12-5-14(31)9-15(32)6-12)24(37)21-16(19)7-13-8-17-23(36(3)4)26(39)22(29(33)42)28(41)30(17,43)27(40)20(13)25(21)38/h5-6,9-10,13,17,23,34,37-38,41,43H,7-8,11H2,1-4H3,(H2,33,42)/t13-,17+,23-,30?/m0/s1
• InChIKey: XQIAHUQWVNFIKX-YJSPVRLMSA-N
• XLogP: 1.92
• TPSA: 176.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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,4aR,5aR)-9-[(3,5-difluorophenyl)methylamino]-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,4aR,5aR)-9-[(3,5-difluorophenyl)methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475593) is (4S,4aR,5aR)-9-[(3,5-difluorophenyl)methylamino]-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,4aR,5aR)-9-[(3,5-difluorophenyl)methylamino]-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,4aR,5aR)-9-[(3,5-difluorophenyl)methylamino]-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(NCc2cc(F)cc(F)c2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

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

The InChIKey is XQIAHUQWVNFIKX-YJSPVRLMSA-N. The full InChI is InChI=1S/C30H32F2N4O7/c1-35(2)19-10-18(34-11-12-5-14(31)9-15(32)6-12)24(37)21-16(19)7-13-8-17-23(36(3)4)26(39)22(29(33)42)28(41)30(17,43)27(40)20(13)25(21)38/h5-6,9-10,13,17,23,34,37-38,41,43H,7-8,11H2,1-4H3,(H2,33,42)/t13-,17+,23-,30?/m0/s1.

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

(4S,4aR,5aR)-9-[(3,5-difluorophenyl)methylamino]-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 598.60 g/mol, XLogP of 1.92, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5aR)-9-[(3,5-difluorophenyl)methylamino]-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 137475593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).