5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C17H14ClFN4O3 — CID 118256660

IUPAC5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCC1Oc2ccn3ncc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21
InChIInChI=1S/C17H14ClFN4O3/c1-9-14-12(3-2-11(19)15(14)18)25-7-5-20-17(24)10-8-21-23-6-4-13(26-9)22-16(10)23/h2-4,6,8-9H,5,7H2,1H3,(H,20,24)
InChIKeyYMRTYJKGNCAGKP-UHFFFAOYSA-N
MW376.78 g/mol
LogP2.78
Rot. Bonds

About 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 118256660) has the molecular formula C17H14ClFN4O3 and a molecular weight of 376.78 g/mol. Its IUPAC name is 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID118256660
Molecular FormulaC17H14ClFN4O3
Molecular Weight376.78 g/mol
Exact Mass376.07
IUPAC Name5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCC1Oc2ccn3ncc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21
InChIInChI=1S/C17H14ClFN4O3/c1-9-14-12(3-2-11(19)15(14)18)25-7-5-20-17(24)10-8-21-23-6-4-13(26-9)22-16(10)23/h2-4,6,8-9H,5,7H2,1H3,(H,20,24)
InChIKeyYMRTYJKGNCAGKP-UHFFFAOYSA-N
XLogP2.78
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]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-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 118256660) is 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is CC1Oc2ccn3ncc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21.
What is the InChIKey of 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is YMRTYJKGNCAGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O3/c1-9-14-12(3-2-11(19)15(14)18)25-7-5-20-17(24)10-8-21-23-6-4-13(26-9)22-16(10)23/h2-4,6,8-9H,5,7H2,1H3,(H,20,24).
What are the key properties of 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 376.78 g/mol, XLogP of 2.78, 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-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 118256660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).