propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate

C23H18N2O4 — CID 8016726

IUPACpropan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate
SMILESCC(C)OC(=O)COc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13
InChIInChI=1S/C23H18N2O4/c1-13(2)29-20(26)12-28-14-7-8-19-18(11-14)16-9-10-24-21-15-5-3-4-6-17(15)23(27)25(19)22(16)21/h3-11,13H,12H2,1-2H3
InChIKeyHJBXDWWOQVSTLD-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.92
Rot. Bonds4

About propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate

propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate (PubChem CID 8016726) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate
PubChem CID8016726
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Namepropan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate
SMILESCC(C)OC(=O)COc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13
InChIInChI=1S/C23H18N2O4/c1-13(2)29-20(26)12-28-14-7-8-19-18(11-14)16-9-10-24-21-15-5-3-4-6-17(15)23(27)25(19)22(16)21/h3-11,13H,12H2,1-2H3
InChIKeyHJBXDWWOQVSTLD-UHFFFAOYSA-N
XLogP3.92
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
CID 8016389
N-[(2R)-2-hydroxy-2-phenylethyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetamide
CID 40826646
5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
CID 8016654
(2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide
CID 40826625
(2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide
CID 40826495
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
methyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate
CID 40826715
propan-2-yl 2-phenoxyacetate
CID 11367560
(2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide
CID 95374480
3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
CID 638215
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913
5-[3,5-bis(3-phenylphenyl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;ethane;5-phenyl-1,16-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one
CID 142296912

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate?
The IUPAC name of propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate (CID 8016726) is propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate?
The canonical SMILES for propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate is CC(C)OC(=O)COc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13.
What is the InChIKey of propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate?
The InChIKey is HJBXDWWOQVSTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-13(2)29-20(26)12-28-14-7-8-19-18(11-14)16-9-10-24-21-15-5-3-4-6-17(15)23(27)25(19)22(16)21/h3-11,13H,12H2,1-2H3.
What are the key properties of propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate?
propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate has a molecular weight of 386.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate is sourced from PubChem (CID 8016726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).