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

C26H28FN3O8 — CID 126596668

IUPAC1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN5CCC(C(N)=O)CC5)c(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C26H28FN3O8/c27-20-12(9-30-3-1-10(2-4-30)24(28)36)7-15(31)18-14(20)6-11-5-13-8-16(32)19(25(29)37)23(35)26(13,38)22(34)17(11)21(18)33/h7,10-11,13,31,33,35,38H,1-6,8-9H2,(H2,28,36)(H2,29,37)/t11?,13-,26-/m0/s1
InChIKeyLCEFEUAOOIOKAV-GUTOZKJFSA-N
MW529.52 g/mol
LogP0.26
Rot. Bonds4

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

1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 126596668) has the molecular formula C26H28FN3O8 and a molecular weight of 529.52 g/mol. Its IUPAC name is 1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide
PubChem CID126596668
Molecular FormulaC26H28FN3O8
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Name1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN5CCC(C(N)=O)CC5)c(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C26H28FN3O8/c27-20-12(9-30-3-1-10(2-4-30)24(28)36)7-15(31)18-14(20)6-11-5-13-8-16(32)19(25(29)37)23(35)26(13,38)22(34)17(11)21(18)33/h7,10-11,13,31,33,35,38H,1-6,8-9H2,(H2,28,36)(H2,29,37)/t11?,13-,26-/m0/s1
InChIKeyLCEFEUAOOIOKAV-GUTOZKJFSA-N
XLogP0.26
TPSA204.48 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 50.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide (CID 126596668) is 1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN5CCC(C(N)=O)CC5)c(F)c4CC3C[C@H]2CC1=O.
What is the InChIKey of 1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is LCEFEUAOOIOKAV-GUTOZKJFSA-N. The full InChI is InChI=1S/C26H28FN3O8/c27-20-12(9-30-3-1-10(2-4-30)24(28)36)7-15(31)18-14(20)6-11-5-13-8-16(32)19(25(29)37)23(35)26(13,38)22(34)17(11)21(18)33/h7,10-11,13,31,33,35,38H,1-6,8-9H2,(H2,28,36)(H2,29,37)/t11?,13-,26-/m0/s1.
What are the key properties of 1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide?
1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 0.26, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 126596668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).