(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H32FN3O7 — CID 167335779

About (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 167335779) has the molecular formula C31H32FN3O7 and a molecular weight of 577.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 167335779
• Molecular Formula: C31H32FN3O7
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.22
• IUPAC Name: (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN5CCC(c6ccccc6)CC5)c(F)c4C[C@H]3C[C@H]2[C@H](N)C1=O
• InChI: InChI=1S/C31H32FN3O7/c32-24-17(13-35-8-6-15(7-9-35)14-4-2-1-3-5-14)12-20(36)22-18(24)10-16-11-19-25(33)27(38)23(30(34)41)29(40)31(19,42)28(39)21(16)26(22)37/h1-5,12,15-16,19,25,36-37,40,42H,6-11,13,33H2,(H2,34,41)/t16-,19-,25-,31-/m0/s1
• InChIKey: BMOHJBSPPDNPBH-QAEYPGILSA-N
• XLogP: 1.88
• TPSA: 187.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	6
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)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 167335779) is (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN5CCC(c6ccccc6)CC5)c(F)c4C[C@H]3C[C@H]2[C@H](N)C1=O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is BMOHJBSPPDNPBH-QAEYPGILSA-N. The full InChI is InChI=1S/C31H32FN3O7/c32-24-17(13-35-8-6-15(7-9-35)14-4-2-1-3-5-14)12-20(36)22-18(24)10-16-11-19-25(33)27(38)23(30(34)41)29(40)31(19,42)28(39)21(16)26(22)37/h1-5,12,15-16,19,25,36-37,40,42H,6-11,13,33H2,(H2,34,41)/t16-,19-,25-,31-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 577.61 g/mol, XLogP of 1.88, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 167335779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).