(4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C25H21F2NO7 — CID 134184711

IUPAC(4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cc(F)cc(F)c5)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C25H21F2NO7/c26-12-4-9(5-13(27)8-12)14-1-2-16(29)19-15(14)6-10-3-11-7-17(30)20(24(28)34)23(33)25(11,35)22(32)18(10)21(19)31/h1-2,4-5,8,10-11,17,20,29-31,35H,3,6-7H2,(H2,28,34)/t10-,11+,17?,20?,25+/m1/s1
InChIKeyLWHUJXPZWZSBRO-OJVLQZGUSA-N
MW485.44 g/mol
LogP1.53
Rot. Bonds2

About (4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184711) has the molecular formula C25H21F2NO7 and a molecular weight of 485.44 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184711
Molecular FormulaC25H21F2NO7
Molecular Weight485.44 g/mol
Exact Mass485.13
IUPAC Name(4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cc(F)cc(F)c5)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C25H21F2NO7/c26-12-4-9(5-13(27)8-12)14-1-2-16(29)19-15(14)6-10-3-11-7-17(30)20(24(28)34)23(33)25(11,35)22(32)18(10)21(19)31/h1-2,4-5,8,10-11,17,20,29-31,35H,3,6-7H2,(H2,28,34)/t10-,11+,17?,20?,25+/m1/s1
InChIKeyLWHUJXPZWZSBRO-OJVLQZGUSA-N
XLogP1.53
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-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 (4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184711) is (4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cc(F)cc(F)c5)c4C[C@H]3C[C@H]2CC1O.
What is the InChIKey of (4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is LWHUJXPZWZSBRO-OJVLQZGUSA-N. The full InChI is InChI=1S/C25H21F2NO7/c26-12-4-9(5-13(27)8-12)14-1-2-16(29)19-15(14)6-10-3-11-7-17(30)20(24(28)34)23(33)25(11,35)22(32)18(10)21(19)31/h1-2,4-5,8,10-11,17,20,29-31,35H,3,6-7H2,(H2,28,34)/t10-,11+,17?,20?,25+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 485.44 g/mol, XLogP of 1.53, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(3,5-difluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).