(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C25H23FN2O7 — CID 54733792

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(F)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C25H23FN2O7/c1-28(2)18-14-7-11-6-10-5-9-3-4-12(26)8-13(9)19(29)15(10)20(30)16(11)22(32)25(14,35)23(33)17(21(18)31)24(27)34/h3-5,8,11,14,18,29-30,33,35H,6-7H2,1-2H3,(H2,27,34)/t11-,14-,18-,25-/m0/s1
InChIKeyGZZNYXJTROWTRJ-NTFWCOLUSA-N
MW482.46 g/mol
LogP1.26
Rot. Bonds2

About (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54733792) has the molecular formula C25H23FN2O7 and a molecular weight of 482.46 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54733792
Molecular FormulaC25H23FN2O7
Molecular Weight482.46 g/mol
Exact Mass482.15
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(F)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C25H23FN2O7/c1-28(2)18-14-7-11-6-10-5-9-3-4-12(26)8-13(9)19(29)15(10)20(30)16(11)22(32)25(14,35)23(33)17(21(18)31)24(27)34/h3-5,8,11,14,18,29-30,33,35H,6-7H2,1-2H3,(H2,27,34)/t11-,14-,18-,25-/m0/s1
InChIKeyGZZNYXJTROWTRJ-NTFWCOLUSA-N
XLogP1.26
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54733792) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(F)cc5c4O)C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is GZZNYXJTROWTRJ-NTFWCOLUSA-N. The full InChI is InChI=1S/C25H23FN2O7/c1-28(2)18-14-7-11-6-10-5-9-3-4-12(26)8-13(9)19(29)15(10)20(30)16(11)22(32)25(14,35)23(33)17(21(18)31)24(27)34/h3-5,8,11,14,18,29-30,33,35H,6-7H2,1-2H3,(H2,27,34)/t11-,14-,18-,25-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 482.46 g/mol, XLogP of 1.26, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54733792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).