N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C26H25FN4O9 — CID 56950431

IUPACN-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)no1
InChIInChI=1S/C26H25FN4O9/c1-8-4-14(30-40-8)25(38)29-13-7-12(27)10-5-9-6-11-18(31(2)3)21(34)17(24(28)37)23(36)26(11,39)22(35)15(9)20(33)16(10)19(13)32/h4,7,9,11,18,32-33,36,39H,5-6H2,1-3H3,(H2,28,37)(H,29,38)/t9-,11-,18-,26-/m0/s1
InChIKeyHTNGRNWSCKLKOC-FEBLPKDSSA-N
MW556.50 g/mol
LogP0.65
Rot. Bonds4

About N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 56950431) has the molecular formula C26H25FN4O9 and a molecular weight of 556.50 g/mol. Its IUPAC name is N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID56950431
Molecular FormulaC26H25FN4O9
Molecular Weight556.50 g/mol
Exact Mass556.16
IUPAC NameN-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)no1
InChIInChI=1S/C26H25FN4O9/c1-8-4-14(30-40-8)25(38)29-13-7-12(27)10-5-9-6-11-18(31(2)3)21(34)17(24(28)37)23(36)26(11,39)22(35)15(9)20(33)16(10)19(13)32/h4,7,9,11,18,32-33,36,39H,5-6H2,1-3H3,(H2,28,37)(H,29,38)/t9-,11-,18-,26-/m0/s1
InChIKeyHTNGRNWSCKLKOC-FEBLPKDSSA-N
XLogP0.65
TPSA216.52 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 56950431) is N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)no1.
What is the InChIKey of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is HTNGRNWSCKLKOC-FEBLPKDSSA-N. The full InChI is InChI=1S/C26H25FN4O9/c1-8-4-14(30-40-8)25(38)29-13-7-12(27)10-5-9-6-11-18(31(2)3)21(34)17(24(28)37)23(36)26(11,39)22(35)15(9)20(33)16(10)19(13)32/h4,7,9,11,18,32-33,36,39H,5-6H2,1-3H3,(H2,28,37)(H,29,38)/t9-,11-,18-,26-/m0/s1.
What are the key properties of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 556.50 g/mol, XLogP of 0.65, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 56950431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).