methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

C25H28N2O4 — CID 154984000

IUPACmethyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCOc3c2ccc(C(=O)N2CCCCC2)c3C2CC2)cc1
InChIInChI=1S/C25H28N2O4/c1-30-25(29)18-7-9-19(10-8-18)27-15-16-31-23-21(27)12-11-20(22(23)17-5-6-17)24(28)26-13-3-2-4-14-26/h7-12,17H,2-6,13-16H2,1H3
InChIKeyOZJBOWFAVOMCRH-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.51
Rot. Bonds4

About methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (PubChem CID 154984000) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
PubChem CID154984000
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namemethyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCOc3c2ccc(C(=O)N2CCCCC2)c3C2CC2)cc1
InChIInChI=1S/C25H28N2O4/c1-30-25(29)18-7-9-19(10-8-18)27-15-16-31-23-21(27)12-11-20(22(23)17-5-6-17)24(28)26-13-3-2-4-14-26/h7-12,17H,2-6,13-16H2,1H3
InChIKeyOZJBOWFAVOMCRH-UHFFFAOYSA-N
XLogP4.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate with MolForge

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Related Compounds

4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid
CID 154994716
methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154994557
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
(2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde
CID 167390566
4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
CID 176661485
methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate
CID 163851010
methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate
CID 43069472
methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109150256
methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate
CID 6449665
methyl 4-[[4-(piperidine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109146046
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate
CID 20659877

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The IUPAC name of methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (CID 154984000) is methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The canonical SMILES for methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is COC(=O)c1ccc(N2CCOc3c2ccc(C(=O)N2CCCCC2)c3C2CC2)cc1.
What is the InChIKey of methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The InChIKey is OZJBOWFAVOMCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-30-25(29)18-7-9-19(10-8-18)27-15-16-31-23-21(27)12-11-20(22(23)17-5-6-17)24(28)26-13-3-2-4-14-26/h7-12,17H,2-6,13-16H2,1H3.
What are the key properties of methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate has a molecular weight of 420.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is sourced from PubChem (CID 154984000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).