1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide

C25H26F2N2O4 — CID 151563898

IUPAC1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)C1=CC2=C(C(=O)C3CCCN(CC4CC4)C3C2)C(O)C1=O
InChIInChI=1S/C25H26F2N2O4/c26-16-6-5-14(19(27)10-16)11-28-25(33)18-8-15-9-20-17(22(30)21(15)24(32)23(18)31)2-1-7-29(20)12-13-3-4-13/h5-6,8,10,13,17,20,24,32H,1-4,7,9,11-12H2,(H,28,33)
InChIKeyQDAGGTVECGFJKN-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.21
Rot. Bonds5

About 1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide

1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide (PubChem CID 151563898) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide
PubChem CID151563898
Molecular FormulaC25H26F2N2O4
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Name1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)C1=CC2=C(C(=O)C3CCCN(CC4CC4)C3C2)C(O)C1=O
InChIInChI=1S/C25H26F2N2O4/c26-16-6-5-14(19(27)10-16)11-28-25(33)18-8-15-9-20-17(22(30)21(15)24(32)23(18)31)2-1-7-29(20)12-13-3-4-13/h5-6,8,10,13,17,20,24,32H,1-4,7,9,11-12H2,(H,28,33)
InChIKeyQDAGGTVECGFJKN-UHFFFAOYSA-N
XLogP2.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide?
The IUPAC name of 1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide (CID 151563898) is 1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide?
The canonical SMILES for 1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide is O=C(NCc1ccc(F)cc1F)C1=CC2=C(C(=O)C3CCCN(CC4CC4)C3C2)C(O)C1=O.
What is the InChIKey of 1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide?
The InChIKey is QDAGGTVECGFJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c26-16-6-5-14(19(27)10-16)11-28-25(33)18-8-15-9-20-17(22(30)21(15)24(32)23(18)31)2-1-7-29(20)12-13-3-4-13/h5-6,8,10,13,17,20,24,32H,1-4,7,9,11-12H2,(H,28,33).
What are the key properties of 1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide?
1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide is sourced from PubChem (CID 151563898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).