(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H31FN4O7 — CID 56836890

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)Cn1ccnc1-c1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C28H31FN4O7/c1-11(2)10-33-6-5-31-27(33)14-9-16(34)18-13(20(14)29)7-12-8-15-21(32(3)4)23(36)19(26(30)39)25(38)28(15,40)24(37)17(12)22(18)35/h5-6,9,11-12,15,21,34-35,38,40H,7-8,10H2,1-4H3,(H2,30,39)/t12-,15-,21-,28-/m0/s1
InChIKeyQVOZCFLSOBRHBW-RBMSIWGPSA-N
MW554.58 g/mol
LogP1.62
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56836890) has the molecular formula C28H31FN4O7 and a molecular weight of 554.58 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID56836890
Molecular FormulaC28H31FN4O7
Molecular Weight554.58 g/mol
Exact Mass554.22
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)Cn1ccnc1-c1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C28H31FN4O7/c1-11(2)10-33-6-5-31-27(33)14-9-16(34)18-13(20(14)29)7-12-8-15-21(32(3)4)23(36)19(26(30)39)25(38)28(15,40)24(37)17(12)22(18)35/h5-6,9,11-12,15,21,34-35,38,40H,7-8,10H2,1-4H3,(H2,30,39)/t12-,15-,21-,28-/m0/s1
InChIKeyQVOZCFLSOBRHBW-RBMSIWGPSA-N
XLogP1.62
TPSA179.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-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)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56836890) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)Cn1ccnc1-c1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QVOZCFLSOBRHBW-RBMSIWGPSA-N. The full InChI is InChI=1S/C28H31FN4O7/c1-11(2)10-33-6-5-31-27(33)14-9-16(34)18-13(20(14)29)7-12-8-15-21(32(3)4)23(36)19(26(30)39)25(38)28(15,40)24(37)17(12)22(18)35/h5-6,9,11-12,15,21,34-35,38,40H,7-8,10H2,1-4H3,(H2,30,39)/t12-,15-,21-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 554.58 g/mol, XLogP of 1.62, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56836890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).