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

C25H27F2NO4 — CID 150838563

IUPAC(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCC(C)[C@H]1CCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C3O)C[C@@H]2C1
InChIInChI=1S/C25H27F2NO4/c1-12(2)13-4-6-18-15(7-13)8-16-9-19(23(30)24(31)21(16)22(18)29)25(32)28-11-14-3-5-17(26)10-20(14)27/h3,5,9-10,12-13,15,18,24,31H,4,6-8,11H2,1-2H3,(H,28,32)/t13-,15-,18?,24?/m0/s1
InChIKeyKNMRHHVSBCJBIJ-VRNMKCOZSA-N
MW443.49 g/mol
LogP3.41
Rot. Bonds4

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

(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (PubChem CID 150838563) has the molecular formula C25H27F2NO4 and a molecular weight of 443.49 g/mol. Its IUPAC name is (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.

Molecular Properties

Compound Name(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
PubChem CID150838563
Molecular FormulaC25H27F2NO4
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCC(C)[C@H]1CCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C3O)C[C@@H]2C1
InChIInChI=1S/C25H27F2NO4/c1-12(2)13-4-6-18-15(7-13)8-16-9-19(23(30)24(31)21(16)22(18)29)25(32)28-11-14-3-5-17(26)10-20(14)27/h3,5,9-10,12-13,15,18,24,31H,4,6-8,11H2,1-2H3,(H,28,32)/t13-,15-,18?,24?/m0/s1
InChIKeyKNMRHHVSBCJBIJ-VRNMKCOZSA-N
XLogP3.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The IUPAC name of (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (CID 150838563) is (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-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-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The canonical SMILES for (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is CC(C)[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-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The InChIKey is KNMRHHVSBCJBIJ-VRNMKCOZSA-N. The full InChI is InChI=1S/C25H27F2NO4/c1-12(2)13-4-6-18-15(7-13)8-16-9-19(23(30)24(31)21(16)22(18)29)25(32)28-11-14-3-5-17(26)10-20(14)27/h3,5,9-10,12-13,15,18,24,31H,4,6-8,11H2,1-2H3,(H,28,32)/t13-,15-,18?,24?/m0/s1.
What are the key properties of (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide has a molecular weight of 443.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is sourced from PubChem (CID 150838563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).