6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

C28H32ClN3O5 — CID 110075383

IUPAC6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESCC(C)Cc1cc(C(=O)N2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)on1
InChIInChI=1S/C28H32ClN3O5/c1-19(2)15-21-17-26(37-31-21)28(34)32-13-7-3-4-8-14-35-24-9-5-6-10-25(24)36-23-12-11-20(29)16-22(23)30-27(33)18-32/h5-6,9-12,16-17,19H,3-4,7-8,13-15,18H2,1-2H3,(H,30,33)
InChIKeyQSNCPYOWGDRDFP-UHFFFAOYSA-N
MW526.03 g/mol
LogP6.35
Rot. Bonds3

About 6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (PubChem CID 110075383) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is 6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
PubChem CID110075383
Molecular FormulaC28H32ClN3O5
Molecular Weight526.03 g/mol
Exact Mass525.20
IUPAC Name6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESCC(C)Cc1cc(C(=O)N2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)on1
InChIInChI=1S/C28H32ClN3O5/c1-19(2)15-21-17-26(37-31-21)28(34)32-13-7-3-4-8-14-35-24-9-5-6-10-25(24)36-23-12-11-20(29)16-22(23)30-27(33)18-32/h5-6,9-12,16-17,19H,3-4,7-8,13-15,18H2,1-2H3,(H,30,33)
InChIKeyQSNCPYOWGDRDFP-UHFFFAOYSA-N
XLogP6.35
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one with MolForge

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Related Compounds

6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 110066041
6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 110066029
6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073616
6-chloro-12-(3-imidazol-1-ylpropanoyl)-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 110066028
6-chloro-12-[(1-methylimidazol-2-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073541
6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073599
6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
CID 110066530
6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
CID 110066520
21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
CID 133071745
15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
CID 133068008
[1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl]-naphthalen-2-ylmethanone
CID 56914040
(4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133072234

Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The IUPAC name of 6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (CID 110075383) is 6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is CC(C)Cc1cc(C(=O)N2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)on1.
What is the InChIKey of 6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The InChIKey is QSNCPYOWGDRDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5/c1-19(2)15-21-17-26(37-31-21)28(34)32-13-7-3-4-8-14-35-24-9-5-6-10-25(24)36-23-12-11-20(29)16-22(23)30-27(33)18-32/h5-6,9-12,16-17,19H,3-4,7-8,13-15,18H2,1-2H3,(H,30,33).
What are the key properties of 6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one has a molecular weight of 526.03 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is sourced from PubChem (CID 110075383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).