5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one

C17H15ClFN5O2 — CID 118256543

IUPAC5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1Cc2c(ccc(F)c2Cl)OCCNC(=O)c2cnc3ccc1nn23
InChIInChI=1S/C17H15ClFN5O2/c1-23-9-10-13(3-2-11(19)16(10)18)26-7-6-20-17(25)12-8-21-14-4-5-15(23)22-24(12)14/h2-5,8H,6-7,9H2,1H3,(H,20,25)
InChIKeyREWHYXCWCUJTFZ-UHFFFAOYSA-N
MW375.79 g/mol
LogP2.28
Rot. Bonds

About 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one

5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one (PubChem CID 118256543) has the molecular formula C17H15ClFN5O2 and a molecular weight of 375.79 g/mol. Its IUPAC name is 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
PubChem CID118256543
Molecular FormulaC17H15ClFN5O2
Molecular Weight375.79 g/mol
Exact Mass375.09
IUPAC Name5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1Cc2c(ccc(F)c2Cl)OCCNC(=O)c2cnc3ccc1nn23
InChIInChI=1S/C17H15ClFN5O2/c1-23-9-10-13(3-2-11(19)16(10)18)26-7-6-20-17(25)12-8-21-14-4-5-15(23)22-24(12)14/h2-5,8H,6-7,9H2,1H3,(H,20,25)
InChIKeyREWHYXCWCUJTFZ-UHFFFAOYSA-N
XLogP2.28
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The IUPAC name of 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one (CID 118256543) is 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The canonical SMILES for 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one is CN1Cc2c(ccc(F)c2Cl)OCCNC(=O)c2cnc3ccc1nn23.
What is the InChIKey of 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The InChIKey is REWHYXCWCUJTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O2/c1-23-9-10-13(3-2-11(19)16(10)18)26-7-6-20-17(25)12-8-21-14-4-5-15(23)22-24(12)14/h2-5,8H,6-7,9H2,1H3,(H,20,25).
What are the key properties of 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one has a molecular weight of 375.79 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 118256543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).