(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide

C30H26FN3O7 — CID 54742648

IUPAC(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5cccnc5c4O)[C@H](c4ccc(F)cc4)[C@H]3C[C@@H]12
InChIInChI=1S/C30H26FN3O7/c1-34(2)23-17-11-16-18(12-5-7-14(31)8-6-12)15-10-13-4-3-9-33-22(13)25(36)19(15)24(35)20(16)27(38)30(17,41)28(39)21(26(23)37)29(32)40/h3-10,16-18,23,35-36,39,41H,11H2,1-2H3,(H2,32,40)/t16-,17+,18+,23+,30+/m1/s1
InChIKeyQFQNYZRCWYHOIM-ZJAKTBPGSA-N
MW559.55 g/mol
LogP2.24
Rot. Bonds3

About (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide

(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide (PubChem CID 54742648) has the molecular formula C30H26FN3O7 and a molecular weight of 559.55 g/mol. Its IUPAC name is (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide.

Molecular Properties

Compound Name(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
PubChem CID54742648
Molecular FormulaC30H26FN3O7
Molecular Weight559.55 g/mol
Exact Mass559.18
IUPAC Name(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5cccnc5c4O)[C@H](c4ccc(F)cc4)[C@H]3C[C@@H]12
InChIInChI=1S/C30H26FN3O7/c1-34(2)23-17-11-16-18(12-5-7-14(31)8-6-12)15-10-13-4-3-9-33-22(13)25(36)19(15)24(35)20(16)27(38)30(17,41)28(39)21(26(23)37)29(32)40/h3-10,16-18,23,35-36,39,41H,11H2,1-2H3,(H2,32,40)/t16-,17+,18+,23+,30+/m1/s1
InChIKeyQFQNYZRCWYHOIM-ZJAKTBPGSA-N
XLogP2.24
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?
The IUPAC name of (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide (CID 54742648) is (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide.
What is the SMILES notation for (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?
The canonical SMILES for (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5cccnc5c4O)[C@H](c4ccc(F)cc4)[C@H]3C[C@@H]12.
What is the InChIKey of (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?
The InChIKey is QFQNYZRCWYHOIM-ZJAKTBPGSA-N. The full InChI is InChI=1S/C30H26FN3O7/c1-34(2)23-17-11-16-18(12-5-7-14(31)8-6-12)15-10-13-4-3-9-33-22(13)25(36)19(15)24(35)20(16)27(38)30(17,41)28(39)21(26(23)37)29(32)40/h3-10,16-18,23,35-36,39,41H,11H2,1-2H3,(H2,32,40)/t16-,17+,18+,23+,30+/m1/s1.
What are the key properties of (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?
(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 2.24, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide is sourced from PubChem (CID 54742648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).