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

C27H28N4O4 — CID 58577834

IUPAC2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(CC(=O)O)C4)nc3)cc2O1
InChIInChI=1S/C27H28N4O4/c1-18-16-31(27(34)29-22-5-3-2-4-6-22)23-9-7-20(14-24(23)35-18)21-8-10-25(28-15-21)30-12-11-19(17-30)13-26(32)33/h2-10,14-15,18-19H,11-13,16-17H2,1H3,(H,29,34)(H,32,33)
InChIKeySFTFYWCVIAKRJO-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.87
Rot. Bonds5

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

2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 58577834) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
PubChem CID58577834
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(CC(=O)O)C4)nc3)cc2O1
InChIInChI=1S/C27H28N4O4/c1-18-16-31(27(34)29-22-5-3-2-4-6-22)23-9-7-20(14-24(23)35-18)21-8-10-25(28-15-21)30-12-11-19(17-30)13-26(32)33/h2-10,14-15,18-19H,11-13,16-17H2,1H3,(H,29,34)(H,32,33)
InChIKeySFTFYWCVIAKRJO-UHFFFAOYSA-N
XLogP4.87
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 58577834) is 2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is CC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(CC(=O)O)C4)nc3)cc2O1.
What is the InChIKey of 2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is SFTFYWCVIAKRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-18-16-31(27(34)29-22-5-3-2-4-6-22)23-9-7-20(14-24(23)35-18)21-8-10-25(28-15-21)30-12-11-19(17-30)13-26(32)33/h2-10,14-15,18-19H,11-13,16-17H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 472.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 58577834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).