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

C26H23FN4O8 — CID 130468046

IUPAC(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-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)CNc5cccnc5)cc(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C26H23FN4O8/c27-14-7-15(31-17(33)9-30-12-2-1-3-29-8-12)21(34)19-13(14)5-10-4-11-6-16(32)20(25(28)38)24(37)26(11,39)23(36)18(10)22(19)35/h1-3,7-8,10-11,30,34-35,37,39H,4-6,9H2,(H2,28,38)(H,31,33)/t10?,11-,26-/m0/s1
InChIKeyLAGVTZKVEBTZCQ-OSOIAVAJSA-N
MW538.49 g/mol
LogP1.01
Rot. Bonds5

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

(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 130468046) has the molecular formula C26H23FN4O8 and a molecular weight of 538.49 g/mol. Its IUPAC name is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID130468046
Molecular FormulaC26H23FN4O8
Molecular Weight538.49 g/mol
Exact Mass538.15
IUPAC Name(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-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)CNc5cccnc5)cc(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C26H23FN4O8/c27-14-7-15(31-17(33)9-30-12-2-1-3-29-8-12)21(34)19-13(14)5-10-4-11-6-16(32)20(25(28)38)24(37)26(11,39)23(36)18(10)22(19)35/h1-3,7-8,10-11,30,34-35,37,39H,4-6,9H2,(H2,28,38)(H,31,33)/t10?,11-,26-/m0/s1
InChIKeyLAGVTZKVEBTZCQ-OSOIAVAJSA-N
XLogP1.01
TPSA212.17 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 51.01
H-Bond Donors ≤ 57
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-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 130468046) is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-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)CNc5cccnc5)cc(F)c4CC3C[C@H]2CC1=O.
What is the InChIKey of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is LAGVTZKVEBTZCQ-OSOIAVAJSA-N. The full InChI is InChI=1S/C26H23FN4O8/c27-14-7-15(31-17(33)9-30-12-2-1-3-29-8-12)21(34)19-13(14)5-10-4-11-6-16(32)20(25(28)38)24(37)26(11,39)23(36)18(10)22(19)35/h1-3,7-8,10-11,30,34-35,37,39H,4-6,9H2,(H2,28,38)(H,31,33)/t10?,11-,26-/m0/s1.
What are the key properties of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 538.49 g/mol, XLogP of 1.01, 5 rotatable bonds, 7 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-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 130468046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).