20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one

C27H25N5O4 — CID 138808958

IUPAC20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one
SMILESO=C1Cn2cnc3c2C(c2cccc(c2)OCCCN1)N(C(=O)c1cnoc1-c1ccccc1)CC3
InChIInChI=1S/C27H25N5O4/c33-23-16-31-17-29-22-10-12-32(27(34)21-15-30-36-26(21)18-6-2-1-3-7-18)24(25(22)31)19-8-4-9-20(14-19)35-13-5-11-28-23/h1-4,6-9,14-15,17,24H,5,10-13,16H2,(H,28,33)
InChIKeyUQJBJPXSOZTKNX-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.22
Rot. Bonds2

About 20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one

20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one (PubChem CID 138808958) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one.

Molecular Properties

Compound Name20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one
PubChem CID138808958
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one
SMILESO=C1Cn2cnc3c2C(c2cccc(c2)OCCCN1)N(C(=O)c1cnoc1-c1ccccc1)CC3
InChIInChI=1S/C27H25N5O4/c33-23-16-31-17-29-22-10-12-32(27(34)21-15-30-36-26(21)18-6-2-1-3-7-18)24(25(22)31)19-8-4-9-20(14-19)35-13-5-11-28-23/h1-4,6-9,14-15,17,24H,5,10-13,16H2,(H,28,33)
InChIKeyUQJBJPXSOZTKNX-UHFFFAOYSA-N
XLogP3.22
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one with MolForge

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Related Compounds

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N-(3-imidazolylpropyl)[5-(3-methoxyphenyl)isoxazol-3-yl]carboxamide
CID 9550543
CID 66551578
CID 66551578
CID 68379817
CID 68379817
N-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-ethoxyphenyl)ethyl]imidazo[1,2-a]pyridin-3-amine
CID 137409211
5-(2,5-dimethoxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]isoxazole-3-carboxamide
CID 3236500
N-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-propoxyphenyl)ethyl]imidazo[1,2-a]pyridin-3-amine
CID 157254059
[4-[[[2-(Furan-3-yl)imidazo[1,2-a]pyridin-3-yl]amino]methyl]piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 45488671
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 164621146
5-(4-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 46968456
2-(1H-benzo[d]imidazol-1-yl)-N-((5-(furan-2-yl)pyridin-3-yl)methyl)acetamide
CID 121022671
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CID 132429991

Frequently Asked Questions

What is the IUPAC name of 20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one?
The IUPAC name of 20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one (CID 138808958) is 20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one.
What is the SMILES notation for 20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one?
The canonical SMILES for 20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one is O=C1Cn2cnc3c2C(c2cccc(c2)OCCCN1)N(C(=O)c1cnoc1-c1ccccc1)CC3.
What is the InChIKey of 20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one?
The InChIKey is UQJBJPXSOZTKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c33-23-16-31-17-29-22-10-12-32(27(34)21-15-30-36-26(21)18-6-2-1-3-7-18)24(25(22)31)19-8-4-9-20(14-19)35-13-5-11-28-23/h1-4,6-9,14-15,17,24H,5,10-13,16H2,(H,28,33).
What are the key properties of 20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one?
20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one has a molecular weight of 483.53 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(5-phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one is sourced from PubChem (CID 138808958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).