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

C26H25ClFN5O4 — CID 58577791

IUPAC1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(=O)O)C4)nc3)cc2O1
InChIInChI=1S/C26H25ClFN5O4/c1-2-19-14-33(26(36)31-21-5-4-18(27)10-20(21)28)22-6-3-15(9-23(22)37-19)17-11-29-25(30-12-17)32-8-7-16(13-32)24(34)35/h3-6,9-12,16,19H,2,7-8,13-14H2,1H3,(H,31,36)(H,34,35)
InChIKeyROTUNLSTDGZQLM-UHFFFAOYSA-N
MW525.97 g/mol
LogP5.06
Rot. Bonds5

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

1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 58577791) has the molecular formula C26H25ClFN5O4 and a molecular weight of 525.97 g/mol. Its IUPAC name is 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-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-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID58577791
Molecular FormulaC26H25ClFN5O4
Molecular Weight525.97 g/mol
Exact Mass525.16
IUPAC Name1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(=O)O)C4)nc3)cc2O1
InChIInChI=1S/C26H25ClFN5O4/c1-2-19-14-33(26(36)31-21-5-4-18(27)10-20(21)28)22-6-3-15(9-23(22)37-19)17-11-29-25(30-12-17)32-8-7-16(13-32)24(34)35/h3-6,9-12,16,19H,2,7-8,13-14H2,1H3,(H,31,36)(H,34,35)
InChIKeyROTUNLSTDGZQLM-UHFFFAOYSA-N
XLogP5.06
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.97
LogP ≤ 55.06
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-ethyl-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-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 58577791) is 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-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-ethyl-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-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is CCC1CN(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-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is ROTUNLSTDGZQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O4/c1-2-19-14-33(26(36)31-21-5-4-18(27)10-20(21)28)22-6-3-15(9-23(22)37-19)17-11-29-25(30-12-17)32-8-7-16(13-32)24(34)35/h3-6,9-12,16,19H,2,7-8,13-14H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 525.97 g/mol, XLogP of 5.06, 5 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-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58577791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).