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

C24H21ClFN5O4 — CID 58577882

IUPAC1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3F)cn2)C1
InChIInChI=1S/C24H21ClFN5O4/c25-17-2-3-19(18(26)10-17)29-24(34)31-7-8-35-21-9-14(1-4-20(21)31)16-11-27-23(28-12-16)30-6-5-15(13-30)22(32)33/h1-4,9-12,15H,5-8,13H2,(H,29,34)(H,32,33)
InChIKeyXBLNHXRMXPVLQR-UHFFFAOYSA-N
MW497.91 g/mol
LogP4.28
Rot. Bonds4

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

1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 58577882) has the molecular formula C24H21ClFN5O4 and a molecular weight of 497.91 g/mol. Its IUPAC name is 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-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]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID58577882
Molecular FormulaC24H21ClFN5O4
Molecular Weight497.91 g/mol
Exact Mass497.13
IUPAC Name1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3F)cn2)C1
InChIInChI=1S/C24H21ClFN5O4/c25-17-2-3-19(18(26)10-17)29-24(34)31-7-8-35-21-9-14(1-4-20(21)31)16-11-27-23(28-12-16)30-6-5-15(13-30)22(32)33/h1-4,9-12,15H,5-8,13H2,(H,29,34)(H,32,33)
InChIKeyXBLNHXRMXPVLQR-UHFFFAOYSA-N
XLogP4.28
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 54.28
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]-2,3-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]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 58577882) is 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-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]-2,3-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]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2ncc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3F)cn2)C1.
What is the InChIKey of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is XBLNHXRMXPVLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O4/c25-17-2-3-19(18(26)10-17)29-24(34)31-7-8-35-21-9-14(1-4-20(21)31)16-11-27-23(28-12-16)30-6-5-15(13-30)22(32)33/h1-4,9-12,15H,5-8,13H2,(H,29,34)(H,32,33).
What are the key properties of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 497.91 g/mol, XLogP of 4.28, 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]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58577882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).