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

C27H27N3O5 — CID 58577912

IUPAC1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC4(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C27H27N3O5/c1-2-21-16-30(26(33)29-20-6-4-3-5-7-20)22-10-8-18(14-23(22)35-21)19-9-11-24(28-15-19)34-17-27(12-13-27)25(31)32/h3-11,14-15,21H,2,12-13,16-17H2,1H3,(H,29,33)(H,31,32)
InChIKeyURLWXGOPNVDEJP-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.20
Rot. Bonds7

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

1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 58577912) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID58577912
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC4(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C27H27N3O5/c1-2-21-16-30(26(33)29-20-6-4-3-5-7-20)22-10-8-18(14-23(22)35-21)19-9-11-24(28-15-19)34-17-27(12-13-27)25(31)32/h3-11,14-15,21H,2,12-13,16-17H2,1H3,(H,29,33)(H,31,32)
InChIKeyURLWXGOPNVDEJP-UHFFFAOYSA-N
XLogP5.20
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.20
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]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (CID 58577912) is 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-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]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC4(C(=O)O)CC4)nc3)cc2O1.
What is the InChIKey of 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is URLWXGOPNVDEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-2-21-16-30(26(33)29-20-6-4-3-5-7-20)22-10-8-18(14-23(22)35-21)19-9-11-24(28-15-19)34-17-27(12-13-27)25(31)32/h3-11,14-15,21H,2,12-13,16-17H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
1-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 5.20, 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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58577912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).