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

C30H31FN4O8 — CID 56950018

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1ccccc1C(=O)Nc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C30H31FN4O8/c1-34(2)18-8-6-5-7-13(18)29(42)33-17-11-16(31)14-9-12-10-15-22(35(3)4)25(38)21(28(32)41)27(40)30(15,43)26(39)19(12)24(37)20(14)23(17)36/h5-8,11-12,15,22,36-37,40,43H,9-10H2,1-4H3,(H2,32,41)(H,33,42)/t12-,15-,22-,30-/m0/s1
InChIKeyNRQJQYUWERZPER-BNGSXAQQSA-N
MW594.60 g/mol
LogP1.42
Rot. Bonds5

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56950018) has the molecular formula C30H31FN4O8 and a molecular weight of 594.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-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)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID56950018
Molecular FormulaC30H31FN4O8
Molecular Weight594.60 g/mol
Exact Mass594.21
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1ccccc1C(=O)Nc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C30H31FN4O8/c1-34(2)18-8-6-5-7-13(18)29(42)33-17-11-16(31)14-9-12-10-15-22(35(3)4)25(38)21(28(32)41)27(40)30(15,43)26(39)19(12)24(37)20(14)23(17)36/h5-8,11-12,15,22,36-37,40,43H,9-10H2,1-4H3,(H2,32,41)(H,33,42)/t12-,15-,22-,30-/m0/s1
InChIKeyNRQJQYUWERZPER-BNGSXAQQSA-N
XLogP1.42
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-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,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-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)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56950018) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-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)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-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)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1ccccc1C(=O)Nc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is NRQJQYUWERZPER-BNGSXAQQSA-N. The full InChI is InChI=1S/C30H31FN4O8/c1-34(2)18-8-6-5-7-13(18)29(42)33-17-11-16(31)14-9-12-10-15-22(35(3)4)25(38)21(28(32)41)27(40)30(15,43)26(39)19(12)24(37)20(14)23(17)36/h5-8,11-12,15,22,36-37,40,43H,9-10H2,1-4H3,(H2,32,41)(H,33,42)/t12-,15-,22-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 594.60 g/mol, XLogP of 1.42, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56950018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).