5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one

C17H14ClFN4O3 — CID 118265508

IUPAC5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
SMILESCC1Oc2cnc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21
InChIInChI=1S/C17H14ClFN4O3/c1-8-13-11(3-2-10(19)14(13)18)25-5-4-20-17(24)9-6-21-16-15(9)23-12(26-8)7-22-16/h2-3,6-8H,4-5H2,1H3,(H,20,24)(H,21,22)
InChIKeyYNMKXXUXVGVPDW-UHFFFAOYSA-N
MW376.78 g/mol
LogP3.01
Rot. Bonds

About 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one

5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one (PubChem CID 118265508) 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-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one.

Molecular Properties

Compound Name5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
PubChem CID118265508
Molecular FormulaC17H14ClFN4O3
Molecular Weight376.78 g/mol
Exact Mass376.07
IUPAC Name5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
SMILESCC1Oc2cnc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21
InChIInChI=1S/C17H14ClFN4O3/c1-8-13-11(3-2-10(19)14(13)18)25-5-4-20-17(24)9-6-21-16-15(9)23-12(26-8)7-22-16/h2-3,6-8H,4-5H2,1H3,(H,20,24)(H,21,22)
InChIKeyYNMKXXUXVGVPDW-UHFFFAOYSA-N
XLogP3.01
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-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-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The IUPAC name of 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one (CID 118265508) is 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one.
What is the SMILES notation for 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The canonical SMILES for 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one is CC1Oc2cnc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21.
What is the InChIKey of 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The InChIKey is YNMKXXUXVGVPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O3/c1-8-13-11(3-2-10(19)14(13)18)25-5-4-20-17(24)9-6-21-16-15(9)23-12(26-8)7-22-16/h2-3,6-8H,4-5H2,1H3,(H,20,24)(H,21,22).
What are the key properties of 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one has a molecular weight of 376.78 g/mol, XLogP of 3.01, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one is sourced from PubChem (CID 118265508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).