(4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C19H16FNO7 — CID 58627514

IUPAC(4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(F)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C19H16FNO7/c20-9-1-2-10(22)13-8(9)4-6-3-7-5-11(23)14(18(21)27)17(26)19(7,28)16(25)12(6)15(13)24/h1-2,6-7,22,24,26,28H,3-5H2,(H2,21,27)/t6-,7+,19+/m1/s1
InChIKeyGXYFTQQOIPTREH-LKWPHKCZSA-N
MW389.34 g/mol
LogP0.56
Rot. Bonds1

About (4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58627514) has the molecular formula C19H16FNO7 and a molecular weight of 389.34 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58627514
Molecular FormulaC19H16FNO7
Molecular Weight389.34 g/mol
Exact Mass389.09
IUPAC Name(4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(F)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C19H16FNO7/c20-9-1-2-10(22)13-8(9)4-6-3-7-5-11(23)14(18(21)27)17(26)19(7,28)16(25)12(6)15(13)24/h1-2,6-7,22,24,26,28H,3-5H2,(H2,21,27)/t6-,7+,19+/m1/s1
InChIKeyGXYFTQQOIPTREH-LKWPHKCZSA-N
XLogP0.56
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-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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Related Compounds

Metastat
CID 54678924
Sancycline
CID 54688686
4-Des-dimethylaminotetracycline
CID 54679182
(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 59512779
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54732908
4-Dedimethylamino sancycline
CID 54676069
(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54682203
2-Naphthacenecarboxamide, 1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-
CID 54684440
4-Dedimethylamino-6-demethyl-6-deoxytetracycline
CID 54679015
Sancycline hydrochloride
CID 54712662
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(4-fluorophenyl)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54686890
7-Iodotetracycline
CID 54687146

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58627514) is (4aS,5aR,12aR)-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 (4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(F)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is GXYFTQQOIPTREH-LKWPHKCZSA-N. The full InChI is InChI=1S/C19H16FNO7/c20-9-1-2-10(22)13-8(9)4-6-3-7-5-11(23)14(18(21)27)17(26)19(7,28)16(25)12(6)15(13)24/h1-2,6-7,22,24,26,28H,3-5H2,(H2,21,27)/t6-,7+,19+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 389.34 g/mol, XLogP of 0.56, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58627514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).