21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

C28H27ClFN3O4 — CID 110066597

IUPAC21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESCn1cc(CN2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2cc(F)ccc21
InChIInChI=1S/C28H27ClFN3O4/c1-32-16-19(22-15-21(30)7-8-24(22)32)17-33-10-11-35-12-13-36-26-4-2-3-5-27(26)37-25-9-6-20(29)14-23(25)31-28(34)18-33/h2-9,14-16H,10-13,17-18H2,1H3,(H,31,34)
InChIKeyKZOKNVZLAZFUCS-UHFFFAOYSA-N
MW523.99 g/mol
LogP5.61
Rot. Bonds2

About 21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (PubChem CID 110066597) has the molecular formula C28H27ClFN3O4 and a molecular weight of 523.99 g/mol. Its IUPAC name is 21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.

Molecular Properties

Compound Name21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
PubChem CID110066597
Molecular FormulaC28H27ClFN3O4
Molecular Weight523.99 g/mol
Exact Mass523.17
IUPAC Name21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESCn1cc(CN2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2cc(F)ccc21
InChIInChI=1S/C28H27ClFN3O4/c1-32-16-19(22-15-21(30)7-8-24(22)32)17-33-10-11-35-12-13-36-26-4-2-3-5-27(26)37-25-9-6-20(29)14-23(25)31-28(34)18-33/h2-9,14-16H,10-13,17-18H2,1H3,(H,31,34)
InChIKeyKZOKNVZLAZFUCS-UHFFFAOYSA-N
XLogP5.61
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.99
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The IUPAC name of 21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (CID 110066597) is 21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.
What is the SMILES notation for 21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The canonical SMILES for 21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is Cn1cc(CN2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2cc(F)ccc21.
What is the InChIKey of 21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The InChIKey is KZOKNVZLAZFUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O4/c1-32-16-19(22-15-21(30)7-8-24(22)32)17-33-10-11-35-12-13-36-26-4-2-3-5-27(26)37-25-9-6-20(29)14-23(25)31-28(34)18-33/h2-9,14-16H,10-13,17-18H2,1H3,(H,31,34).
What are the key properties of 21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one has a molecular weight of 523.99 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-chloro-15-[(5-fluoro-1-methylindol-3-yl)methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is sourced from PubChem (CID 110066597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).