(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H23FN4O8 — CID 130468016

IUPAC(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-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)c(NC(=O)Cn5ncc6ccccc65)cc(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C28H23FN4O8/c29-15-8-16(32-19(35)10-33-17-4-2-1-3-11(17)9-31-33)23(36)21-14(15)6-12-5-13-7-18(34)22(27(30)40)26(39)28(13,41)25(38)20(12)24(21)37/h1-4,8-9,12-13,36-37,39,41H,5-7,10H2,(H2,30,40)(H,32,35)/t12?,13-,28-/m0/s1
InChIKeyDTENSJUQOWHYTK-XOLIKEJLSA-N
MW562.51 g/mol
LogP1.55
Rot. Bonds4

About (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 130468016) has the molecular formula C28H23FN4O8 and a molecular weight of 562.51 g/mol. Its IUPAC name is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-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-9-[(2-indazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID130468016
Molecular FormulaC28H23FN4O8
Molecular Weight562.51 g/mol
Exact Mass562.15
IUPAC Name(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-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)c(NC(=O)Cn5ncc6ccccc65)cc(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C28H23FN4O8/c29-15-8-16(32-19(35)10-33-17-4-2-1-3-11(17)9-31-33)23(36)21-14(15)6-12-5-13-7-18(34)22(27(30)40)26(39)28(13,41)25(38)20(12)24(21)37/h1-4,8-9,12-13,36-37,39,41H,5-7,10H2,(H2,30,40)(H,32,35)/t12?,13-,28-/m0/s1
InChIKeyDTENSJUQOWHYTK-XOLIKEJLSA-N
XLogP1.55
TPSA205.07 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-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-9-[(2-indazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 130468016) is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-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-9-[(2-indazol-1-ylacetyl)amino]-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-9-[(2-indazol-1-ylacetyl)amino]-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)c(NC(=O)Cn5ncc6ccccc65)cc(F)c4CC3C[C@H]2CC1=O.
What is the InChIKey of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is DTENSJUQOWHYTK-XOLIKEJLSA-N. The full InChI is InChI=1S/C28H23FN4O8/c29-15-8-16(32-19(35)10-33-17-4-2-1-3-11(17)9-31-33)23(36)21-14(15)6-12-5-13-7-18(34)22(27(30)40)26(39)28(13,41)25(38)20(12)24(21)37/h1-4,8-9,12-13,36-37,39,41H,5-7,10H2,(H2,30,40)(H,32,35)/t12?,13-,28-/m0/s1.
What are the key properties of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 562.51 g/mol, XLogP of 1.55, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 130468016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).