(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H29FN4O7 — CID 126597030

IUPAC(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-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)cc(CN5CCC(c6ncc[nH]6)CC5)c(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C28H29FN4O7/c29-22-14(11-33-5-1-12(2-6-33)27-31-3-4-32-27)9-17(34)20-16(22)8-13-7-15-10-18(35)21(26(30)39)25(38)28(15,40)24(37)19(13)23(20)36/h3-4,9,12-13,15,34,36,38,40H,1-2,5-8,10-11H2,(H2,30,39)(H,31,32)/t13?,15-,28-/m0/s1
InChIKeyQTKJSNXJRZMVTK-UQDWIBHCSA-N
MW552.56 g/mol
LogP1.67
Rot. Bonds4

About (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126597030) has the molecular formula C28H29FN4O7 and a molecular weight of 552.56 g/mol. Its IUPAC name is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID126597030
Molecular FormulaC28H29FN4O7
Molecular Weight552.56 g/mol
Exact Mass552.20
IUPAC Name(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-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)cc(CN5CCC(c6ncc[nH]6)CC5)c(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C28H29FN4O7/c29-22-14(11-33-5-1-12(2-6-33)27-31-3-4-32-27)9-17(34)20-16(22)8-13-7-15-10-18(35)21(26(30)39)25(38)28(15,40)24(37)19(13)23(20)36/h3-4,9,12-13,15,34,36,38,40H,1-2,5-8,10-11H2,(H2,30,39)(H,31,32)/t13?,15-,28-/m0/s1
InChIKeyQTKJSNXJRZMVTK-UQDWIBHCSA-N
XLogP1.67
TPSA190.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-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 (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126597030) is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-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)cc(CN5CCC(c6ncc[nH]6)CC5)c(F)c4CC3C[C@H]2CC1=O.
What is the InChIKey of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QTKJSNXJRZMVTK-UQDWIBHCSA-N. The full InChI is InChI=1S/C28H29FN4O7/c29-22-14(11-33-5-1-12(2-6-33)27-31-3-4-32-27)9-17(34)20-16(22)8-13-7-15-10-18(35)21(26(30)39)25(38)28(15,40)24(37)19(13)23(20)36/h3-4,9,12-13,15,34,36,38,40H,1-2,5-8,10-11H2,(H2,30,39)(H,31,32)/t13?,15-,28-/m0/s1.
What are the key properties of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 1.67, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126597030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).