11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one

C24H12ClFN4O3 — CID 58240662

IUPAC11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
SMILESO=c1oc2ncccc2c2c3c4occc4c(F)cc3n(Cc3cnc4[nH]ccc4c3Cl)c12
InChIInChI=1S/C24H12ClFN4O3/c25-19-11(9-29-22-14(19)3-6-27-22)10-30-16-8-15(26)12-4-7-32-21(12)18(16)17-13-2-1-5-28-23(13)33-24(31)20(17)30/h1-9H,10H2,(H,27,29)
InChIKeyUXQNAKAWVNPFAX-UHFFFAOYSA-N
MW458.84 g/mol
LogP5.76
Rot. Bonds2

About 11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one

11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one (PubChem CID 58240662) has the molecular formula C24H12ClFN4O3 and a molecular weight of 458.84 g/mol. Its IUPAC name is 11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one.

Molecular Properties

Compound Name11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
PubChem CID58240662
Molecular FormulaC24H12ClFN4O3
Molecular Weight458.84 g/mol
Exact Mass458.06
IUPAC Name11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
SMILESO=c1oc2ncccc2c2c3c4occc4c(F)cc3n(Cc3cnc4[nH]ccc4c3Cl)c12
InChIInChI=1S/C24H12ClFN4O3/c25-19-11(9-29-22-14(19)3-6-27-22)10-30-16-8-15(26)12-4-7-32-21(12)18(16)17-13-2-1-5-28-23(13)33-24(31)20(17)30/h1-9H,10H2,(H,27,29)
InChIKeyUXQNAKAWVNPFAX-UHFFFAOYSA-N
XLogP5.76
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
The IUPAC name of 11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one (CID 58240662) is 11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one.
What is the SMILES notation for 11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
The canonical SMILES for 11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one is O=c1oc2ncccc2c2c3c4occc4c(F)cc3n(Cc3cnc4[nH]ccc4c3Cl)c12.
What is the InChIKey of 11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
The InChIKey is UXQNAKAWVNPFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12ClFN4O3/c25-19-11(9-29-22-14(19)3-6-27-22)10-30-16-8-15(26)12-4-7-32-21(12)18(16)17-13-2-1-5-28-23(13)33-24(31)20(17)30/h1-9H,10H2,(H,27,29).
What are the key properties of 11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one has a molecular weight of 458.84 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one is sourced from PubChem (CID 58240662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).