2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide

C21H16ClF2N3O3 — CID 42623065

IUPAC2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4cc(Cl)c(F)cc4F)cc3c2CC(N)=O)C1=O
InChIInChI=1S/C21H16ClF2N3O3/c1-27-8-13-11(5-17(25)28)12-3-9(2-10-4-14(22)16(24)6-15(10)23)7-26-19(12)20(29)18(13)21(27)30/h3-4,6-7,29H,2,5,8H2,1H3,(H2,25,28)
InChIKeyNANBAMKFCGWXFN-UHFFFAOYSA-N
MW431.83 g/mol
LogP3.08
Rot. Bonds4

About 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide

2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide (PubChem CID 42623065) has the molecular formula C21H16ClF2N3O3 and a molecular weight of 431.83 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide
PubChem CID42623065
Molecular FormulaC21H16ClF2N3O3
Molecular Weight431.83 g/mol
Exact Mass431.08
IUPAC Name2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4cc(Cl)c(F)cc4F)cc3c2CC(N)=O)C1=O
InChIInChI=1S/C21H16ClF2N3O3/c1-27-8-13-11(5-17(25)28)12-3-9(2-10-4-14(22)16(24)6-15(10)23)7-26-19(12)20(29)18(13)21(27)30/h3-4,6-7,29H,2,5,8H2,1H3,(H2,25,28)
InChIKeyNANBAMKFCGWXFN-UHFFFAOYSA-N
XLogP3.08
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide?
The IUPAC name of 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide (CID 42623065) is 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide?
The canonical SMILES for 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide is CN1Cc2c(c(O)c3ncc(Cc4cc(Cl)c(F)cc4F)cc3c2CC(N)=O)C1=O.
What is the InChIKey of 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide?
The InChIKey is NANBAMKFCGWXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O3/c1-27-8-13-11(5-17(25)28)12-3-9(2-10-4-14(22)16(24)6-15(10)23)7-26-19(12)20(29)18(13)21(27)30/h3-4,6-7,29H,2,5,8H2,1H3,(H2,25,28).
What are the key properties of 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide?
2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide has a molecular weight of 431.83 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetamide is sourced from PubChem (CID 42623065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).