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

C28H28FN5O8 — CID 56950836

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-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)CNc5cccnc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H28FN5O8/c1-34(2)21-14-7-11-6-13-15(29)8-16(33-17(35)10-32-12-4-3-5-31-9-12)22(36)19(13)23(37)18(11)25(39)28(14,42)26(40)20(24(21)38)27(30)41/h3-5,8-9,11,14,21,32,36-37,40,42H,6-7,10H2,1-2H3,(H2,30,41)(H,33,35)/t11-,14-,21-,28-/m0/s1
InChIKeyFHKMTCWIIZHUBI-VMTUJNLTSA-N
MW581.56 g/mol
LogP0.55
Rot. Bonds6

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56950836) has the molecular formula C28H28FN5O8 and a molecular weight of 581.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-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-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID56950836
Molecular FormulaC28H28FN5O8
Molecular Weight581.56 g/mol
Exact Mass581.19
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-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)CNc5cccnc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H28FN5O8/c1-34(2)21-14-7-11-6-13-15(29)8-16(33-17(35)10-32-12-4-3-5-31-9-12)22(36)19(13)23(37)18(11)25(39)28(14,42)26(40)20(24(21)38)27(30)41/h3-5,8-9,11,14,21,32,36-37,40,42H,6-7,10H2,1-2H3,(H2,30,41)(H,33,35)/t11-,14-,21-,28-/m0/s1
InChIKeyFHKMTCWIIZHUBI-VMTUJNLTSA-N
XLogP0.55
TPSA215.41 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 50.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-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-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56950836) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-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-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-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-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-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)CNc5cccnc5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is FHKMTCWIIZHUBI-VMTUJNLTSA-N. The full InChI is InChI=1S/C28H28FN5O8/c1-34(2)21-14-7-11-6-13-15(29)8-16(33-17(35)10-32-12-4-3-5-31-9-12)22(36)19(13)23(37)18(11)25(39)28(14,42)26(40)20(24(21)38)27(30)41/h3-5,8-9,11,14,21,32,36-37,40,42H,6-7,10H2,1-2H3,(H2,30,41)(H,33,35)/t11-,14-,21-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 581.56 g/mol, XLogP of 0.55, 6 rotatable bonds, 7 hydrogen bond donors, and 11 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-3,12-dioxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56950836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).