2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid

C27H26ClFN4O4 — CID 58577969

IUPAC2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3ccc(N4CCC(CC(=O)O)C4)nc3)cc2O1
InChIInChI=1S/C27H26ClFN4O4/c1-16-14-33(27(36)31-22-5-4-20(28)12-21(22)29)23-6-2-18(11-24(23)37-16)19-3-7-25(30-13-19)32-9-8-17(15-32)10-26(34)35/h2-7,11-13,16-17H,8-10,14-15H2,1H3,(H,31,36)(H,34,35)
InChIKeyIJHHLVIYVIHLBT-UHFFFAOYSA-N
MW524.98 g/mol
LogP5.66
Rot. Bonds5

About 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid

2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 58577969) has the molecular formula C27H26ClFN4O4 and a molecular weight of 524.98 g/mol. Its IUPAC name is 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
PubChem CID58577969
Molecular FormulaC27H26ClFN4O4
Molecular Weight524.98 g/mol
Exact Mass524.16
IUPAC Name2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3ccc(N4CCC(CC(=O)O)C4)nc3)cc2O1
InChIInChI=1S/C27H26ClFN4O4/c1-16-14-33(27(36)31-22-5-4-20(28)12-21(22)29)23-6-2-18(11-24(23)37-16)19-3-7-25(30-13-19)32-9-8-17(15-32)10-26(34)35/h2-7,11-13,16-17H,8-10,14-15H2,1H3,(H,31,36)(H,34,35)
InChIKeyIJHHLVIYVIHLBT-UHFFFAOYSA-N
XLogP5.66
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.98
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 58577969) is 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is CC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3ccc(N4CCC(CC(=O)O)C4)nc3)cc2O1.
What is the InChIKey of 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is IJHHLVIYVIHLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O4/c1-16-14-33(27(36)31-22-5-4-20(28)12-21(22)29)23-6-2-18(11-24(23)37-16)19-3-7-25(30-13-19)32-9-8-17(15-32)10-26(34)35/h2-7,11-13,16-17H,8-10,14-15H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 524.98 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 58577969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).