(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H31ClFN3O7 — CID 56836289

About (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56836289) has the molecular formula C27H31ClFN3O7 and a molecular weight of 564.01 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-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)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 56836289
• Molecular Formula: C27H31ClFN3O7
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.18
• IUPAC Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-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)cc(C5CCCN5CCF)c(Cl)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C27H31ClFN3O7/c1-31(2)21-14-9-11-8-13-18(16(33)10-12(20(13)28)15-4-3-6-32(15)7-5-29)22(34)17(11)24(36)27(14,39)25(37)19(23(21)35)26(30)38/h10-11,14-15,21,33-34,37,39H,3-9H2,1-2H3,(H2,30,38)/t11-,14-,15?,21-,27-/m0/s1
• InChIKey: MMKLUUZZMMWUME-NLAVPISJSA-N
• XLogP: 1.72
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	1.72
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)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-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)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56836289) is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-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)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-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)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-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)cc(C5CCCN5CCF)c(Cl)c4C[C@H]3C[C@@H]12.

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

The InChIKey is MMKLUUZZMMWUME-NLAVPISJSA-N. The full InChI is InChI=1S/C27H31ClFN3O7/c1-31(2)21-14-9-11-8-13-18(16(33)10-12(20(13)28)15-4-3-6-32(15)7-5-29)22(34)17(11)24(36)27(14,39)25(37)19(23(21)35)26(30)38/h10-11,14-15,21,33-34,37,39H,3-9H2,1-2H3,(H2,30,38)/t11-,14-,15?,21-,27-/m0/s1.

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

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 564.01 g/mol, XLogP of 1.72, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56836289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).