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

C24H27ClN4O3 — CID 133073541

IUPAC6-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
SMILESCn1ccnc1CN1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1
InChIInChI=1S/C24H27ClN4O3/c1-28-13-11-26-23(28)16-29-12-5-2-6-14-31-21-7-3-4-8-22(21)32-20-10-9-18(25)15-19(20)27-24(30)17-29/h3-4,7-11,13,15H,2,5-6,12,14,16-17H2,1H3,(H,27,30)
InChIKeyQTKKIMAWVAFIKB-UHFFFAOYSA-N
MW454.96 g/mol
LogP4.87
Rot. Bonds2

About 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

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 (PubChem CID 133073541) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID133073541
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name6-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
SMILESCn1ccnc1CN1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1
InChIInChI=1S/C24H27ClN4O3/c1-28-13-11-26-23(28)16-29-12-5-2-6-14-31-21-7-3-4-8-22(21)32-20-10-9-18(25)15-19(20)27-24(30)17-29/h3-4,7-11,13,15H,2,5-6,12,14,16-17H2,1H3,(H,27,30)
InChIKeyQTKKIMAWVAFIKB-UHFFFAOYSA-N
XLogP4.87
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccnc1CN1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1.
What is the InChIKey of 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?
The InChIKey is QTKKIMAWVAFIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-28-13-11-26-23(28)16-29-12-5-2-6-14-31-21-7-3-4-8-22(21)32-20-10-9-18(25)15-19(20)27-24(30)17-29/h3-4,7-11,13,15H,2,5-6,12,14,16-17H2,1H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 454.96 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133073541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).