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

C29H27FIN3O9 — CID 67766722

IUPAC(4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)COc5ccc(F)cc5)cc(I)c4CC3CC12
InChIInChI=1S/C29H27FIN3O9/c1-34(2)22-15-8-11-7-14-16(31)9-17(33-18(35)10-43-13-5-3-12(30)4-6-13)23(36)20(14)24(37)19(11)26(39)29(15,42)27(40)21(25(22)38)28(32)41/h3-6,9,11,15,22,36-37,40,42H,7-8,10H2,1-2H3,(H2,32,41)(H,33,35)/t11?,15?,22-,29-/m0/s1
InChIKeyQEVLTOARAVBNME-ZOGPTBAPSA-N
MW707.45 g/mol
LogP1.73
Rot. Bonds6

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

(4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67766722) has the molecular formula C29H27FIN3O9 and a molecular weight of 707.45 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67766722
Molecular FormulaC29H27FIN3O9
Molecular Weight707.45 g/mol
Exact Mass707.08
IUPAC Name(4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)COc5ccc(F)cc5)cc(I)c4CC3CC12
InChIInChI=1S/C29H27FIN3O9/c1-34(2)22-15-8-11-7-14-16(31)9-17(33-18(35)10-43-13-5-3-12(30)4-6-13)23(36)20(14)24(37)19(11)26(39)29(15,42)27(40)21(25(22)38)28(32)41/h3-6,9,11,15,22,36-37,40,42H,7-8,10H2,1-2H3,(H2,32,41)(H,33,35)/t11?,15?,22-,29-/m0/s1
InChIKeyQEVLTOARAVBNME-ZOGPTBAPSA-N
XLogP1.73
TPSA199.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.45
LogP ≤ 51.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67766722) is (4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-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)COc5ccc(F)cc5)cc(I)c4CC3CC12.
What is the InChIKey of (4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QEVLTOARAVBNME-ZOGPTBAPSA-N. The full InChI is InChI=1S/C29H27FIN3O9/c1-34(2)22-15-8-11-7-14-16(31)9-17(33-18(35)10-43-13-5-3-12(30)4-6-13)23(36)20(14)24(37)19(11)26(39)29(15,42)27(40)21(25(22)38)28(32)41/h3-6,9,11,15,22,36-37,40,42H,7-8,10H2,1-2H3,(H2,32,41)(H,33,35)/t11?,15?,22-,29-/m0/s1.
What are the key properties of (4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 707.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4-(dimethylamino)-9-[[2-(4-fluorophenoxy)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67766722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).