16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C37H39N7O7 — CID 138806462

IUPAC16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCCc1noc(C)c1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc4ccccc4o2)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C37H39N7O7/c1-3-27-33(23(2)51-41-27)37(48)44-15-12-28-34-35(44)25-9-6-10-26(18-25)49-17-7-13-38-31(45)20-42(16-14-39-32(46)21-43(28)22-40-34)36(47)30-19-24-8-4-5-11-29(24)50-30/h4-6,8-11,18-19,22,35H,3,7,12-17,20-21H2,1-2H3,(H,38,45)(H,39,46)
InChIKeyDILMLPYZIYPXKE-UHFFFAOYSA-N
MW693.76 g/mol
LogP3.43
Rot. Bonds3

About 16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 138806462) has the molecular formula C37H39N7O7 and a molecular weight of 693.76 g/mol. Its IUPAC name is 16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID138806462
Molecular FormulaC37H39N7O7
Molecular Weight693.76 g/mol
Exact Mass693.29
IUPAC Name16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCCc1noc(C)c1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc4ccccc4o2)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C37H39N7O7/c1-3-27-33(23(2)51-41-27)37(48)44-15-12-28-34-35(44)25-9-6-10-26(18-25)49-17-7-13-38-31(45)20-42(16-14-39-32(46)21-43(28)22-40-34)36(47)30-19-24-8-4-5-11-29(24)50-30/h4-6,8-11,18-19,22,35H,3,7,12-17,20-21H2,1-2H3,(H,38,45)(H,39,46)
InChIKeyDILMLPYZIYPXKE-UHFFFAOYSA-N
XLogP3.43
TPSA165.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.76
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

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Related Compounds

2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide
CID 121427802
2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]acetamide
CID 121427811
N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide
CID 177373912
5-[1-Cyclohexyl-4-(4-methylphenyl)-1H-imidazol-5-YL]-N-[2-(morpholin-4-YL)ethyl]furan-2-carboxamide
CID 53013192
5-[1-Cyclohexyl-4-(4-methylphenyl)-1H-imidazol-5-YL]-N-[3-(morpholin-4-YL)propyl]furan-2-carboxamide
CID 53115174
5-fluoro-N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-1-benzofuran-2-carboxamide
CID 69945506
3-{[1-(difluoromethyl)-5-methyl-1H-pyrrol-2-yl]carbonyl}-16-[(3-methyl-5-isoxazolyl)acetyl]-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 139599445
5-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 56739075
5-(1-benzofuran-2-yl)-N-(3-imidazol-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 24738650
N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-methoxy-1-benzofuran-2-carboxamide
CID 53799313
N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide
CID 54310725
N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide
CID 54432718

Frequently Asked Questions

What is the IUPAC name of 16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 138806462) is 16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is CCc1noc(C)c1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc4ccccc4o2)CC(=O)NCCCOc2cccc(c2)C31.
What is the InChIKey of 16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is DILMLPYZIYPXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O7/c1-3-27-33(23(2)51-41-27)37(48)44-15-12-28-34-35(44)25-9-6-10-26(18-25)49-17-7-13-38-31(45)20-42(16-14-39-32(46)21-43(28)22-40-34)36(47)30-19-24-8-4-5-11-29(24)50-30/h4-6,8-11,18-19,22,35H,3,7,12-17,20-21H2,1-2H3,(H,38,45)(H,39,46).
What are the key properties of 16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 693.76 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1-benzofuran-2-carbonyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 138806462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).