8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

C23H28N4O4 — CID 110201849

IUPAC8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCc1ncoc1C(=O)N1CCCN(C(=O)C2CC2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C23H28N4O4/c1-16-21(31-15-25-16)23(30)26-11-5-12-27(22(29)18-8-9-18)19(14-20(28)24-10-13-26)17-6-3-2-4-7-17/h2-4,6-7,15,18-19H,5,8-14H2,1H3,(H,24,28)
InChIKeyNWYQCKPGYUYWKR-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.32
Rot. Bonds3

About 8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201849) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201849
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCc1ncoc1C(=O)N1CCCN(C(=O)C2CC2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C23H28N4O4/c1-16-21(31-15-25-16)23(30)26-11-5-12-27(22(29)18-8-9-18)19(14-20(28)24-10-13-26)17-6-3-2-4-7-17/h2-4,6-7,15,18-19H,5,8-14H2,1H3,(H,24,28)
InChIKeyNWYQCKPGYUYWKR-UHFFFAOYSA-N
XLogP2.32
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201845
8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201844
7-phenyl-1-(5-propan-2-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
CID 86933702
8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131902123
8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131908555
4-(2-phenylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 78982970
1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 120623924
8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one
CID 131891166
(7R)-1-(2-methylpyrimidine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 95144787
1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 49327875
(4-methyl-1,3-oxazol-5-yl)-[(6R)-3-methyl-6-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 124953412
(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
CID 94674997

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201849) is 8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is Cc1ncoc1C(=O)N1CCCN(C(=O)C2CC2)C(c2ccccc2)CC(=O)NCC1.
What is the InChIKey of 8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is NWYQCKPGYUYWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-16-21(31-15-25-16)23(30)26-11-5-12-27(22(29)18-8-9-18)19(14-20(28)24-10-13-26)17-6-3-2-4-7-17/h2-4,6-7,15,18-19H,5,8-14H2,1H3,(H,24,28).
What are the key properties of 8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 424.50 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).