(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide

C30H27FN6O5 — CID 118323614

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2NC(=O)C(C)O3)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H27FN6O5/c1-16(38)22-14-36(24-7-6-18(10-21(22)24)19-8-9-32-33-12-19)15-27(39)37-13-20(31)11-25(37)30(41)34-23-4-3-5-26-28(23)35-29(40)17(2)42-26/h3-10,12,14,17,20,25H,11,13,15H2,1-2H3,(H,34,41)(H,35,40)/t17?,20-,25+/m1/s1
InChIKeyDNWBYAOOZUCOPM-SPGLARIMSA-N
MW570.58 g/mol
LogP3.60
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 118323614) has the molecular formula C30H27FN6O5 and a molecular weight of 570.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide
PubChem CID118323614
Molecular FormulaC30H27FN6O5
Molecular Weight570.58 g/mol
Exact Mass570.20
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2NC(=O)C(C)O3)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H27FN6O5/c1-16(38)22-14-36(24-7-6-18(10-21(22)24)19-8-9-32-33-12-19)15-27(39)37-13-20(31)11-25(37)30(41)34-23-4-3-5-26-28(23)35-29(40)17(2)42-26/h3-10,12,14,17,20,25H,11,13,15H2,1-2H3,(H,34,41)(H,35,40)/t17?,20-,25+/m1/s1
InChIKeyDNWBYAOOZUCOPM-SPGLARIMSA-N
XLogP3.60
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide (CID 118323614) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2NC(=O)C(C)O3)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is DNWBYAOOZUCOPM-SPGLARIMSA-N. The full InChI is InChI=1S/C30H27FN6O5/c1-16(38)22-14-36(24-7-6-18(10-21(22)24)19-8-9-32-33-12-19)15-27(39)37-13-20(31)11-25(37)30(41)34-23-4-3-5-26-28(23)35-29(40)17(2)42-26/h3-10,12,14,17,20,25H,11,13,15H2,1-2H3,(H,34,41)(H,35,40)/t17?,20-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 570.58 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118323614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).