(1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one

C31H36N4O5 — CID 135120341

IUPAC(1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
SMILESCOc1ccc2cc1OCCCCN(C(=O)c1cc(-c3ccccc3)on1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12
InChIInChI=1S/C31H36N4O5/c1-38-27-12-11-22-17-29(27)39-15-6-5-13-34(31(37)24-18-28(40-33-24)21-8-3-2-4-9-21)20-30(36)32-19-23-16-26(22)35-14-7-10-25(23)35/h2-4,8-9,11-12,17-18,23,25-26H,5-7,10,13-16,19-20H2,1H3,(H,32,36)/t23-,25+,26-/m1/s1
InChIKeyXUBDUCIFFYHYDH-DMTNHVFBSA-N
MW544.65 g/mol
LogP4.31
Rot. Bonds3

About (1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one

(1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one (PubChem CID 135120341) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is (1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one.

Molecular Properties

Compound Name(1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
PubChem CID135120341
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name(1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
SMILESCOc1ccc2cc1OCCCCN(C(=O)c1cc(-c3ccccc3)on1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12
InChIInChI=1S/C31H36N4O5/c1-38-27-12-11-22-17-29(27)39-15-6-5-13-34(31(37)24-18-28(40-33-24)21-8-3-2-4-9-21)20-30(36)32-19-23-16-26(22)35-14-7-10-25(23)35/h2-4,8-9,11-12,17-18,23,25-26H,5-7,10,13-16,19-20H2,1H3,(H,32,36)/t23-,25+,26-/m1/s1
InChIKeyXUBDUCIFFYHYDH-DMTNHVFBSA-N
XLogP4.31
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one with MolForge

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Related Compounds

(1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135105812
(1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135117891
(1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135097427
(1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135115122
(3S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119113731
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 22427421
[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51264852
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42921796
1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide
CID 1093757
(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155917991
4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
CID 37338263
[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110313915

Frequently Asked Questions

What is the IUPAC name of (1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The IUPAC name of (1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one (CID 135120341) is (1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one.
What is the SMILES notation for (1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The canonical SMILES for (1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one is COc1ccc2cc1OCCCCN(C(=O)c1cc(-c3ccccc3)on1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12.
What is the InChIKey of (1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The InChIKey is XUBDUCIFFYHYDH-DMTNHVFBSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-38-27-12-11-22-17-29(27)39-15-6-5-13-34(31(37)24-18-28(40-33-24)21-8-3-2-4-9-21)20-30(36)32-19-23-16-26(22)35-14-7-10-25(23)35/h2-4,8-9,11-12,17-18,23,25-26H,5-7,10,13-16,19-20H2,1H3,(H,32,36)/t23-,25+,26-/m1/s1.
What are the key properties of (1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
(1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one has a molecular weight of 544.65 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one is sourced from PubChem (CID 135120341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).