(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide

C24H25F2NO5 — CID 151367493

IUPAC(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCOC[C@H]1CCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C3O)C[C@@H]2C1
InChIInChI=1S/C24H25F2NO5/c1-32-11-12-2-5-17-14(6-12)7-15-8-18(22(29)23(30)20(15)21(17)28)24(31)27-10-13-3-4-16(25)9-19(13)26/h3-4,8-9,12,14,17,23,30H,2,5-7,10-11H2,1H3,(H,27,31)/t12-,14-,17?,23?/m0/s1
InChIKeyOPSRTSJAZFYVRI-KTENVRESSA-N
MW445.46 g/mol
LogP2.40
Rot. Bonds5

About (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide

(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (PubChem CID 151367493) has the molecular formula C24H25F2NO5 and a molecular weight of 445.46 g/mol. Its IUPAC name is (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.

Molecular Properties

Compound Name(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
PubChem CID151367493
Molecular FormulaC24H25F2NO5
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCOC[C@H]1CCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C3O)C[C@@H]2C1
InChIInChI=1S/C24H25F2NO5/c1-32-11-12-2-5-17-14(6-12)7-15-8-18(22(29)23(30)20(15)21(17)28)24(31)27-10-13-3-4-16(25)9-19(13)26/h3-4,8-9,12,14,17,23,30H,2,5-7,10-11H2,1H3,(H,27,31)/t12-,14-,17?,23?/m0/s1
InChIKeyOPSRTSJAZFYVRI-KTENVRESSA-N
XLogP2.40
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The IUPAC name of (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (CID 151367493) is (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.
What is the SMILES notation for (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The canonical SMILES for (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is COC[C@H]1CCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C3O)C[C@@H]2C1.
What is the InChIKey of (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The InChIKey is OPSRTSJAZFYVRI-KTENVRESSA-N. The full InChI is InChI=1S/C24H25F2NO5/c1-32-11-12-2-5-17-14(6-12)7-15-8-18(22(29)23(30)20(15)21(17)28)24(31)27-10-13-3-4-16(25)9-19(13)26/h3-4,8-9,12,14,17,23,30H,2,5-7,10-11H2,1H3,(H,27,31)/t12-,14-,17?,23?/m0/s1.
What are the key properties of (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is sourced from PubChem (CID 151367493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).