(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C28H30FN3O7 — CID 54734164

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)Cc1ccc2c(F)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C28H30FN3O7/c1-31(2)10-11-5-6-13-14(7-11)22(33)18-15(20(13)29)8-12-9-16-21(32(3)4)24(35)19(27(30)38)26(37)28(16,39)25(36)17(12)23(18)34/h5-7,12,16,21,33-34,37,39H,8-10H2,1-4H3,(H2,30,38)/t12-,16-,21-,28-/m0/s1
InChIKeyUJVWUQDOTQOPHU-IVQLTOCRSA-N
MW539.56 g/mol
LogP1.32
Rot. Bonds4

About (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-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-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734164) has the molecular formula C28H30FN3O7 and a molecular weight of 539.56 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-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-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54734164
Molecular FormulaC28H30FN3O7
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)Cc1ccc2c(F)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C28H30FN3O7/c1-31(2)10-11-5-6-13-14(7-11)22(33)18-15(20(13)29)8-12-9-16-21(32(3)4)24(35)19(27(30)38)26(37)28(16,39)25(36)17(12)23(18)34/h5-7,12,16,21,33-34,37,39H,8-10H2,1-4H3,(H2,30,38)/t12-,16-,21-,28-/m0/s1
InChIKeyUJVWUQDOTQOPHU-IVQLTOCRSA-N
XLogP1.32
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-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-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734164) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-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-[(dimethylamino)methyl]-7-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-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)Cc1ccc2c(F)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.
What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is UJVWUQDOTQOPHU-IVQLTOCRSA-N. The full InChI is InChI=1S/C28H30FN3O7/c1-31(2)10-11-5-6-13-14(7-11)22(33)18-15(20(13)29)8-12-9-16-21(32(3)4)24(35)19(27(30)38)26(37)28(16,39)25(36)17(12)23(18)34/h5-7,12,16,21,33-34,37,39H,8-10H2,1-4H3,(H2,30,38)/t12-,16-,21-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-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-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 1.32, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54734164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).