5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C16H11ClFN5O2 — CID 154981684

IUPAC5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESO=C1NC2COc3ccc(F)c(Cl)c3C2Nc2ccn3ncc1c3n2
InChIInChI=1S/C16H11ClFN5O2/c17-13-8(18)1-2-10-12(13)14-9(6-25-10)20-16(24)7-5-19-23-4-3-11(21-14)22-15(7)23/h1-5,9,14H,6H2,(H,20,24)(H,21,22)
InChIKeyBHOPJCJTXICMLG-UHFFFAOYSA-N
MW359.75 g/mol
LogP2.18
Rot. Bonds

About 5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 154981684) has the molecular formula C16H11ClFN5O2 and a molecular weight of 359.75 g/mol. Its IUPAC name is 5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID154981684
Molecular FormulaC16H11ClFN5O2
Molecular Weight359.75 g/mol
Exact Mass359.06
IUPAC Name5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESO=C1NC2COc3ccc(F)c(Cl)c3C2Nc2ccn3ncc1c3n2
InChIInChI=1S/C16H11ClFN5O2/c17-13-8(18)1-2-10-12(13)14-9(6-25-10)20-16(24)7-5-19-23-4-3-11(21-14)22-15(7)23/h1-5,9,14H,6H2,(H,20,24)(H,21,22)
InChIKeyBHOPJCJTXICMLG-UHFFFAOYSA-N
XLogP2.18
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.75
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of 5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 154981684) is 5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for 5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is O=C1NC2COc3ccc(F)c(Cl)c3C2Nc2ccn3ncc1c3n2.
What is the InChIKey of 5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is BHOPJCJTXICMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O2/c17-13-8(18)1-2-10-12(13)14-9(6-25-10)20-16(24)7-5-19-23-4-3-11(21-14)22-15(7)23/h1-5,9,14H,6H2,(H,20,24)(H,21,22).
What are the key properties of 5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 359.75 g/mol, XLogP of 2.18, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 154981684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).