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

C29H25F4N3O8 — CID 56949885

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-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)c5cccc(C(F)(F)F)c5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C29H25F4N3O8/c1-36(2)20-14-8-11-7-13-15(30)9-16(35-27(43)10-4-3-5-12(6-10)29(31,32)33)21(37)18(13)22(38)17(11)24(40)28(14,44)25(41)19(23(20)39)26(34)42/h3-6,9,11,14,20,37-38,41,44H,7-8H2,1-2H3,(H2,34,42)(H,35,43)/t11-,14-,20-,28-/m0/s1
InChIKeyZVSYCKFFDLQTAQ-MYBPOOMBSA-N
MW619.52 g/mol
LogP2.37
Rot. Bonds4

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56949885) has the molecular formula C29H25F4N3O8 and a molecular weight of 619.52 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID56949885
Molecular FormulaC29H25F4N3O8
Molecular Weight619.52 g/mol
Exact Mass619.16
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-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)c5cccc(C(F)(F)F)c5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C29H25F4N3O8/c1-36(2)20-14-8-11-7-13-15(30)9-16(35-27(43)10-4-3-5-12(6-10)29(31,32)33)21(37)18(13)22(38)17(11)24(40)28(14,44)25(41)19(23(20)39)26(34)42/h3-6,9,11,14,20,37-38,41,44H,7-8H2,1-2H3,(H2,34,42)(H,35,43)/t11-,14-,20-,28-/m0/s1
InChIKeyZVSYCKFFDLQTAQ-MYBPOOMBSA-N
XLogP2.37
TPSA190.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.52
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-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,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56949885) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-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)c5cccc(C(F)(F)F)c5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZVSYCKFFDLQTAQ-MYBPOOMBSA-N. The full InChI is InChI=1S/C29H25F4N3O8/c1-36(2)20-14-8-11-7-13-15(30)9-16(35-27(43)10-4-3-5-12(6-10)29(31,32)33)21(37)18(13)22(38)17(11)24(40)28(14,44)25(41)19(23(20)39)26(34)42/h3-6,9,11,14,20,37-38,41,44H,7-8H2,1-2H3,(H2,34,42)(H,35,43)/t11-,14-,20-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 619.52 g/mol, XLogP of 2.37, 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-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56949885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).