[(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate

C28H29N3O7 — CID 167028147

IUPAC[(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N1CN(CCCCCOc3ccccc3[C@H]1c1ccccc1)C2=O
InChIInChI=1S/C28H29N3O7/c1-35-28(34)38-19-37-26-22(32)14-16-30-25(26)27(33)29-15-8-3-9-17-36-23-13-7-6-12-21(23)24(31(30)18-29)20-10-4-2-5-11-20/h2,4-7,10-14,16,24H,3,8-9,15,17-19H2,1H3/t24-/m1/s1
InChIKeyKFZDACCKYKEBAP-XMMPIXPASA-N
MW519.55 g/mol
LogP3.67
Rot. Bonds4

About [(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate

[(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate (PubChem CID 167028147) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is [(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate
PubChem CID167028147
Molecular FormulaC28H29N3O7
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name[(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N1CN(CCCCCOc3ccccc3[C@H]1c1ccccc1)C2=O
InChIInChI=1S/C28H29N3O7/c1-35-28(34)38-19-37-26-22(32)14-16-30-25(26)27(33)29-15-8-3-9-17-36-23-13-7-6-12-21(23)24(31(30)18-29)20-10-4-2-5-11-20/h2,4-7,10-14,16,24H,3,8-9,15,17-19H2,1H3/t24-/m1/s1
InChIKeyKFZDACCKYKEBAP-XMMPIXPASA-N
XLogP3.67
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate with MolForge

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Related Compounds

(2R)-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,16,19-pentaene-15,18-dione
CID 152934986
(2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione
CID 164741366
(2R)-17-hydroxy-2-phenyl-9-oxa-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,16,19-pentaene-15,18-dione
CID 167283110
(2S)-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,16,19-pentaene-15,18-dione
CID 167028056
(9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione
CID 164741391
(11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 148855112
7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione
CID 164741417
[2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 155016046
(2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione
CID 164741432
(2S)-2-(2-cyclopropylphenyl)-6,7-difluoro-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,16,19-pentaene-15,18-dione
CID 147125696
[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate
CID 153289752
(1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
CID 174002724

Frequently Asked Questions

What is the IUPAC name of [(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate?
The IUPAC name of [(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate (CID 167028147) is [(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate?
The canonical SMILES for [(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N1CN(CCCCCOc3ccccc3[C@H]1c1ccccc1)C2=O.
What is the InChIKey of [(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate?
The InChIKey is KFZDACCKYKEBAP-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29N3O7/c1-35-28(34)38-19-37-26-22(32)14-16-30-25(26)27(33)29-15-8-3-9-17-36-23-13-7-6-12-21(23)24(31(30)18-29)20-10-4-2-5-11-20/h2,4-7,10-14,16,24H,3,8-9,15,17-19H2,1H3/t24-/m1/s1.
What are the key properties of [(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate?
[(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate has a molecular weight of 519.55 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 167028147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).