1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

C25H23ClFN5O4 — CID 58577868

IUPAC1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(=O)O)C4)nc3)cc2O1
InChIInChI=1S/C25H23ClFN5O4/c1-14-12-32(25(35)30-20-4-3-18(26)9-19(20)27)21-5-2-15(8-22(21)36-14)17-10-28-24(29-11-17)31-7-6-16(13-31)23(33)34/h2-5,8-11,14,16H,6-7,12-13H2,1H3,(H,30,35)(H,33,34)
InChIKeyAPJBXUPQAVKQBJ-UHFFFAOYSA-N
MW511.94 g/mol
LogP4.67
Rot. Bonds4

About 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 58577868) has the molecular formula C25H23ClFN5O4 and a molecular weight of 511.94 g/mol. Its IUPAC name is 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID58577868
Molecular FormulaC25H23ClFN5O4
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC Name1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(=O)O)C4)nc3)cc2O1
InChIInChI=1S/C25H23ClFN5O4/c1-14-12-32(25(35)30-20-4-3-18(26)9-19(20)27)21-5-2-15(8-22(21)36-14)17-10-28-24(29-11-17)31-7-6-16(13-31)23(33)34/h2-5,8-11,14,16H,6-7,12-13H2,1H3,(H,30,35)(H,33,34)
InChIKeyAPJBXUPQAVKQBJ-UHFFFAOYSA-N
XLogP4.67
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 58577868) is 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is CC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(=O)O)C4)nc3)cc2O1.
What is the InChIKey of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is APJBXUPQAVKQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4/c1-14-12-32(25(35)30-20-4-3-18(26)9-19(20)27)21-5-2-15(8-22(21)36-14)17-10-28-24(29-11-17)31-7-6-16(13-31)23(33)34/h2-5,8-11,14,16H,6-7,12-13H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 511.94 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58577868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).