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

C26H29FN4O8 — CID 54740221

IUPAC(4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCC5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H29FN4O8/c1-30(2)19-12-7-10-6-11-13(27)8-14(29-15(32)9-31-4-3-5-31)20(33)17(11)21(34)16(10)23(36)26(12,39)24(37)18(22(19)35)25(28)38/h8,10,12,19,33-34,37,39H,3-7,9H2,1-2H3,(H2,28,38)(H,29,32)/t10-,12-,19-,26-/m0/s1
InChIKeyOTNBMEVDJJMGCV-NXHKEXIGSA-N
MW544.54 g/mol
LogP-0.25
Rot. Bonds5

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

(4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54740221) has the molecular formula C26H29FN4O8 and a molecular weight of 544.54 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54740221
Molecular FormulaC26H29FN4O8
Molecular Weight544.54 g/mol
Exact Mass544.20
IUPAC Name(4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCC5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H29FN4O8/c1-30(2)19-12-7-10-6-11-13(27)8-14(29-15(32)9-31-4-3-5-31)20(33)17(11)21(34)16(10)23(36)26(12,39)24(37)18(22(19)35)25(28)38/h8,10,12,19,33-34,37,39H,3-7,9H2,1-2H3,(H2,28,38)(H,29,32)/t10-,12-,19-,26-/m0/s1
InChIKeyOTNBMEVDJJMGCV-NXHKEXIGSA-N
XLogP-0.25
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 5-0.25
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'}

Analyze (4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-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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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54740221) is (4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-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 (4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCC5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OTNBMEVDJJMGCV-NXHKEXIGSA-N. The full InChI is InChI=1S/C26H29FN4O8/c1-30(2)19-12-7-10-6-11-13(27)8-14(29-15(32)9-31-4-3-5-31)20(33)17(11)21(34)16(10)23(36)26(12,39)24(37)18(22(19)35)25(28)38/h8,10,12,19,33-34,37,39H,3-7,9H2,1-2H3,(H2,28,38)(H,29,32)/t10-,12-,19-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 544.54 g/mol, XLogP of -0.25, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54740221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).