15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one

C22H29ClN4O4 — CID 133066437

IUPAC15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
SMILESCCc1noc(CCC(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCCC2)n1
InChIInChI=1S/C22H29ClN4O4/c1-3-19-24-20(31-25-19)9-10-21(28)27-12-5-4-11-26(2)22(29)17-15-16(23)7-8-18(17)30-14-6-13-27/h7-8,15H,3-6,9-14H2,1-2H3
InChIKeyRJKCVSDUDBLAFF-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.38
Rot. Bonds4

About 15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one

15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one (PubChem CID 133066437) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is 15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one.

Molecular Properties

Compound Name15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
PubChem CID133066437
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC Name15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
SMILESCCc1noc(CCC(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCCC2)n1
InChIInChI=1S/C22H29ClN4O4/c1-3-19-24-20(31-25-19)9-10-21(28)27-12-5-4-11-26(2)22(29)17-15-16(23)7-8-18(17)30-14-6-13-27/h7-8,15H,3-6,9-14H2,1-2H3
InChIKeyRJKCVSDUDBLAFF-UHFFFAOYSA-N
XLogP3.38
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one with MolForge

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Related Compounds

14-chloro-10-methyl-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064446
15-chloro-6-[2-[cyclopentyl(methyl)amino]acetyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064607
14-chloro-5-[2-(2-methoxyphenyl)acetyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 133068223
15-chloro-11-methyl-6-(4-methyl-1,3-thiazole-5-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069062
(14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133069284
14-chloro-10-methyl-5-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064426
6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-15-chloro-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069118
14-chloro-10-methyl-5-(1H-pyrazole-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064427
(14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133069457
(14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133066014
1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110078974
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[2-(piperidine-1-carbonyl)morpholin-4-yl]propan-1-one
CID 110246379

Frequently Asked Questions

What is the IUPAC name of 15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
The IUPAC name of 15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one (CID 133066437) is 15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one.
What is the SMILES notation for 15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
The canonical SMILES for 15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one is CCc1noc(CCC(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCCC2)n1.
What is the InChIKey of 15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
The InChIKey is RJKCVSDUDBLAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-3-19-24-20(31-25-19)9-10-21(28)27-12-5-4-11-26(2)22(29)17-15-16(23)7-8-18(17)30-14-6-13-27/h7-8,15H,3-6,9-14H2,1-2H3.
What are the key properties of 15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one has a molecular weight of 448.95 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one is sourced from PubChem (CID 133066437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).