(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C22H24FN3O7 — CID 123853314

IUPAC(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN)c(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C22H24FN3O7/c1-26(2)16-10-4-7-3-9-13(11(27)5-8(6-24)15(9)23)17(28)12(7)19(30)22(10,33)20(31)14(18(16)29)21(25)32/h5,7,10,12,14,16,27,33H,3-4,6,24H2,1-2H3,(H2,25,32)/t7-,10-,12?,14?,16-,22-/m0/s1
InChIKeyGIBCEACOWLRNGE-SKDQXMABSA-N
MW461.45 g/mol
LogP-1.54
Rot. Bonds3

About (4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123853314) has the molecular formula C22H24FN3O7 and a molecular weight of 461.45 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123853314
Molecular FormulaC22H24FN3O7
Molecular Weight461.45 g/mol
Exact Mass461.16
IUPAC Name(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN)c(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C22H24FN3O7/c1-26(2)16-10-4-7-3-9-13(11(27)5-8(6-24)15(9)23)17(28)12(7)19(30)22(10,33)20(31)14(18(16)29)21(25)32/h5,7,10,12,14,16,27,33H,3-4,6,24H2,1-2H3,(H2,25,32)/t7-,10-,12?,14?,16-,22-/m0/s1
InChIKeyGIBCEACOWLRNGE-SKDQXMABSA-N
XLogP-1.54
TPSA181.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123331104
(4S,4aS,5aR,12aS)-8-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123568768
(4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123883880
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123332683
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123844515
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[methyl(methylcarbamoyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123860412
(4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123688199
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[(4-methylpiperidin-1-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123528721
(4S,4aS,5aR,12aS)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123205566
8-[[cyclopropyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230056
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123148657
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123237009

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123853314) is (4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN)c(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is GIBCEACOWLRNGE-SKDQXMABSA-N. The full InChI is InChI=1S/C22H24FN3O7/c1-26(2)16-10-4-7-3-9-13(11(27)5-8(6-24)15(9)23)17(28)12(7)19(30)22(10,33)20(31)14(18(16)29)21(25)32/h5,7,10,12,14,16,27,33H,3-4,6,24H2,1-2H3,(H2,25,32)/t7-,10-,12?,14?,16-,22-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 461.45 g/mol, XLogP of -1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123853314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).