4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C27H27N3O5 — CID 46926714

IUPAC4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cn2)CC1
InChIInChI=1S/C27H27N3O5/c31-26(32)18-6-10-22(11-7-18)35-25-13-9-20(17-28-25)19-8-12-23-24(16-19)34-15-14-30(23)27(33)29-21-4-2-1-3-5-21/h1-5,8-9,12-13,16-18,22H,6-7,10-11,14-15H2,(H,29,33)(H,31,32)
InChIKeyLSCQYVSAJOWJHV-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.20
Rot. Bonds5

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

4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 46926714) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID46926714
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cn2)CC1
InChIInChI=1S/C27H27N3O5/c31-26(32)18-6-10-22(11-7-18)35-25-13-9-20(17-28-25)19-8-12-23-24(16-19)34-15-14-30(23)27(33)29-21-4-2-1-3-5-21/h1-5,8-9,12-13,16-18,22H,6-7,10-11,14-15H2,(H,29,33)(H,31,32)
InChIKeyLSCQYVSAJOWJHV-UHFFFAOYSA-N
XLogP5.20
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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 4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 46926714) is 4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cn2)CC1.
What is the InChIKey of 4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is LSCQYVSAJOWJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c31-26(32)18-6-10-22(11-7-18)35-25-13-9-20(17-28-25)19-8-12-23-24(16-19)34-15-14-30(23)27(33)29-21-4-2-1-3-5-21/h1-5,8-9,12-13,16-18,22H,6-7,10-11,14-15H2,(H,29,33)(H,31,32).
What are the key properties of 4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46926714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).