(4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C24H20FN3O7 — CID 91533314

IUPAC(4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)nc5)cc(N)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C24H20FN3O7/c25-15-2-1-8(7-28-15)11-6-13(26)19(30)17-12(11)4-9-3-10-5-14(29)18(23(27)34)22(33)24(10,35)21(32)16(9)20(17)31/h1-2,6-7,9-10,16,18,30,35H,3-5,26H2,(H2,27,34)/t9-,10+,16?,18?,24+/m1/s1
InChIKeyUVKGNODPIFCAEV-NWXRYVOFSA-N
MW481.44 g/mol
LogP0.11
Rot. Bonds2

About (4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91533314) has the molecular formula C24H20FN3O7 and a molecular weight of 481.44 g/mol. Its IUPAC name is (4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91533314
Molecular FormulaC24H20FN3O7
Molecular Weight481.44 g/mol
Exact Mass481.13
IUPAC Name(4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)nc5)cc(N)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C24H20FN3O7/c25-15-2-1-8(7-28-15)11-6-13(26)19(30)17-12(11)4-9-3-10-5-14(29)18(23(27)34)22(33)24(10,35)21(32)16(9)20(17)31/h1-2,6-7,9-10,16,18,30,35H,3-5,26H2,(H2,27,34)/t9-,10+,16?,18?,24+/m1/s1
InChIKeyUVKGNODPIFCAEV-NWXRYVOFSA-N
XLogP0.11
TPSA190.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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]pyridine-3-carboxamide
CID 56950148
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]pyridine-2-carboxamide
CID 56950429
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]-1-methylpyrrole-2-carboxamide
CID 56950430
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-[[2-(3-pyridylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56950836
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54679864
(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
CID 54742648
(4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647794
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(2-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676864
(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59518789
(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59725490
(1S,4aR,11aR,12aS)-3-acetyl-8-amino-1-(dimethylamino)-9-(6-fluoro-3-pyridinyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 60016330
(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60129144

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91533314) is (4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)nc5)cc(N)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is UVKGNODPIFCAEV-NWXRYVOFSA-N. The full InChI is InChI=1S/C24H20FN3O7/c25-15-2-1-8(7-28-15)11-6-13(26)19(30)17-12(11)4-9-3-10-5-14(29)18(23(27)34)22(33)24(10,35)21(32)16(9)20(17)31/h1-2,6-7,9-10,16,18,30,35H,3-5,26H2,(H2,27,34)/t9-,10+,16?,18?,24+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 481.44 g/mol, XLogP of 0.11, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-9-amino-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91533314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).