methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate

C29H25N3O4 — CID 58346076

IUPACmethyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Cc3cnc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C29H25N3O4/c1-35-28(33)24-13-11-23(12-14-24)22-9-7-20(8-10-22)17-21-18-26-27(30-19-21)32(15-16-36-26)29(34)31-25-5-3-2-4-6-25/h2-14,18-19H,15-17H2,1H3,(H,31,34)
InChIKeyDVPVHRGJIKPHOO-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.56
Rot. Bonds5

About methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate

methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate (PubChem CID 58346076) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate
PubChem CID58346076
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Namemethyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Cc3cnc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C29H25N3O4/c1-35-28(33)24-13-11-23(12-14-24)22-9-7-20(8-10-22)17-21-18-26-27(30-19-21)32(15-16-36-26)29(34)31-25-5-3-2-4-6-25/h2-14,18-19H,15-17H2,1H3,(H,31,34)
InChIKeyDVPVHRGJIKPHOO-UHFFFAOYSA-N
XLogP5.56
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate (CID 58346076) is methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(Cc3cnc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate?
The InChIKey is DVPVHRGJIKPHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-35-28(33)24-13-11-23(12-14-24)22-9-7-20(8-10-22)17-21-18-26-27(30-19-21)32(15-16-36-26)29(34)31-25-5-3-2-4-6-25/h2-14,18-19H,15-17H2,1H3,(H,31,34).
What are the key properties of methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate?
methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate has a molecular weight of 479.54 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 58346076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).