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

C44H45ClF2N6O14 — CID 157263765

IUPAC(4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-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(N)cc(F)c4C[C@H]3C[C@H]2[C@H](N2CCC2)C1=O.NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(N)cc(F)c4C[C@H]3C[C@H]2[C@H](NCCCCl)C1=O
InChIInChI=1S/C22H23ClFN3O7.C22H22FN3O7/c23-2-1-3-27-15-9-5-7-4-8-10(24)6-11(25)16(28)13(8)17(29)12(7)19(31)22(9,34)20(32)14(18(15)30)21(26)33;23-10-6-11(24)16(27)13-8(10)4-7-5-9-15(26-2-1-3-26)18(29)14(21(25)32)20(31)22(9,33)19(30)12(7)17(13)28/h6-7,9,15,27-29,32,34H,1-5,25H2,(H2,26,33);6-7,9,15,27-28,31,33H,1-5,24H2,(H2,25,32)/t2*7-,9-,15-,22-/m00/s1
InChIKeyPIWUWUNUNKCTLO-QBTQVZLDSA-N
MW955.32 g/mol
LogP0.17
Rot. Bonds7

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

(4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 157263765) has the molecular formula C44H45ClF2N6O14 and a molecular weight of 955.32 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-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-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID157263765
Molecular FormulaC44H45ClF2N6O14
Molecular Weight955.32 g/mol
Exact Mass954.27
IUPAC Name(4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-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(N)cc(F)c4C[C@H]3C[C@H]2[C@H](N2CCC2)C1=O.NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(N)cc(F)c4C[C@H]3C[C@H]2[C@H](NCCCCl)C1=O
InChIInChI=1S/C22H23ClFN3O7.C22H22FN3O7/c23-2-1-3-27-15-9-5-7-4-8-10(24)6-11(25)16(28)13(8)17(29)12(7)19(31)22(9,34)20(32)14(18(15)30)21(26)33;23-10-6-11(24)16(27)13-8(10)4-7-5-9-15(26-2-1-3-26)18(29)14(21(25)32)20(31)22(9,33)19(30)12(7)17(13)28/h6-7,9,15,27-29,32,34H,1-5,25H2,(H2,26,33);6-7,9,15,27-28,31,33H,1-5,24H2,(H2,25,32)/t2*7-,9-,15-,22-/m00/s1
InChIKeyPIWUWUNUNKCTLO-QBTQVZLDSA-N
XLogP0.17
TPSA383.61 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.32
LogP ≤ 50.17
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-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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Related Compounds

(4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118656041
(4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride
CID 159685007
4,7-bis(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229760
(4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 121287978
(4S,4aS,5aR,12aR)-4-(ethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335834
(4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229020
(4R,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-piperazin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229394
(4S,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(3-hydroxypropylamino)-3,12-dioxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 73388190
(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-piperidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229435
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 71080384
9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123631082
(6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
CID 149189176

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-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-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 157263765) is (4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-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-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-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-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-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(N)cc(F)c4C[C@H]3C[C@H]2[C@H](N2CCC2)C1=O.NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(N)cc(F)c4C[C@H]3C[C@H]2[C@H](NCCCCl)C1=O.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PIWUWUNUNKCTLO-QBTQVZLDSA-N. The full InChI is InChI=1S/C22H23ClFN3O7.C22H22FN3O7/c23-2-1-3-27-15-9-5-7-4-8-10(24)6-11(25)16(28)13(8)17(29)12(7)19(31)22(9,34)20(32)14(18(15)30)21(26)33;23-10-6-11(24)16(27)13-8(10)4-7-5-9-15(26-2-1-3-26)18(29)14(21(25)32)20(31)22(9,33)19(30)12(7)17(13)28/h6-7,9,15,27-29,32,34H,1-5,25H2,(H2,26,33);6-7,9,15,27-28,31,33H,1-5,24H2,(H2,25,32)/t2*7-,9-,15-,22-/m00/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 955.32 g/mol, XLogP of 0.17, 7 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 157263765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).