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

C25H27ClN4O4 — CID 110066028

IUPAC6-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
SMILESO=C1CN(C(=O)CCn2ccnc2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C25H27ClN4O4/c26-19-8-9-21-20(16-19)28-24(31)17-30(25(32)10-13-29-14-11-27-18-29)12-4-1-5-15-33-22-6-2-3-7-23(22)34-21/h2-3,6-9,11,14,16,18H,1,4-5,10,12-13,15,17H2,(H,28,31)
InChIKeyKDXDJCWTGNQFDO-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.75
Rot. Bonds3

About 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

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 (PubChem CID 110066028) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID110066028
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name6-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
SMILESO=C1CN(C(=O)CCn2ccnc2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C25H27ClN4O4/c26-19-8-9-21-20(16-19)28-24(31)17-30(25(32)10-13-29-14-11-27-18-29)12-4-1-5-15-33-22-6-2-3-7-23(22)34-21/h2-3,6-9,11,14,16,18H,1,4-5,10,12-13,15,17H2,(H,28,31)
InChIKeyKDXDJCWTGNQFDO-UHFFFAOYSA-N
XLogP4.75
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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
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
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-[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
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-[(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
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
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
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
1'-[3-(benzimidazol-1-yl)propanoyl]-14-chlorospiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133072362
1'-[3-(benzimidazol-1-yl)propanoyl]-15-chlorospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133072427

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CN(C(=O)CCn2ccnc2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1.
What is the InChIKey of 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?
The InChIKey is KDXDJCWTGNQFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c26-19-8-9-21-20(16-19)28-24(31)17-30(25(32)10-13-29-14-11-27-18-29)12-4-1-5-15-33-22-6-2-3-7-23(22)34-21/h2-3,6-9,11,14,16,18H,1,4-5,10,12-13,15,17H2,(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 482.97 g/mol, XLogP of 4.75, 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-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 is sourced from PubChem (CID 110066028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).