1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

C28H29N3O5 — CID 90644597

IUPAC1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC4(C(=O)O)CCC4)nc3)cc2O1
InChIInChI=1S/C28H29N3O5/c1-2-22-17-31(27(34)30-21-7-4-3-5-8-21)23-11-9-19(15-24(23)36-22)20-10-12-25(29-16-20)35-18-28(26(32)33)13-6-14-28/h3-5,7-12,15-16,22H,2,6,13-14,17-18H2,1H3,(H,30,34)(H,32,33)
InChIKeyYARYTHZZFFJHJX-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.59
Rot. Bonds7

About 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 90644597) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID90644597
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC4(C(=O)O)CCC4)nc3)cc2O1
InChIInChI=1S/C28H29N3O5/c1-2-22-17-31(27(34)30-21-7-4-3-5-8-21)23-11-9-19(15-24(23)36-22)20-10-12-25(29-16-20)35-18-28(26(32)33)13-6-14-28/h3-5,7-12,15-16,22H,2,6,13-14,17-18H2,1H3,(H,30,34)(H,32,33)
InChIKeyYARYTHZZFFJHJX-UHFFFAOYSA-N
XLogP5.59
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 90644597) is 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC4(C(=O)O)CCC4)nc3)cc2O1.
What is the InChIKey of 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is YARYTHZZFFJHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-2-22-17-31(27(34)30-21-7-4-3-5-8-21)23-11-9-19(15-24(23)36-22)20-10-12-25(29-16-20)35-18-28(26(32)33)13-6-14-28/h3-5,7-12,15-16,22H,2,6,13-14,17-18H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 90644597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).