5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one

C16H10ClFN4O3 — CID 154981728

IUPAC5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
SMILESO=C1NC2COc3ccc(F)c(Cl)c3C2Oc2cnc3[nH]cc1c3n2
InChIInChI=1S/C16H10ClFN4O3/c17-12-7(18)1-2-9-11(12)14-8(5-24-9)21-16(23)6-3-19-15-13(6)22-10(25-14)4-20-15/h1-4,8,14H,5H2,(H,19,20)(H,21,23)
InChIKeyYJZPHBFLMXFKQN-UHFFFAOYSA-N
MW360.73 g/mol
LogP2.37
Rot. Bonds

About 5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one

5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one (PubChem CID 154981728) has the molecular formula C16H10ClFN4O3 and a molecular weight of 360.73 g/mol. Its IUPAC name is 5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one.

Molecular Properties

Compound Name5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
PubChem CID154981728
Molecular FormulaC16H10ClFN4O3
Molecular Weight360.73 g/mol
Exact Mass360.04
IUPAC Name5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
SMILESO=C1NC2COc3ccc(F)c(Cl)c3C2Oc2cnc3[nH]cc1c3n2
InChIInChI=1S/C16H10ClFN4O3/c17-12-7(18)1-2-9-11(12)14-8(5-24-9)21-16(23)6-3-19-15-13(6)22-10(25-14)4-20-15/h1-4,8,14H,5H2,(H,19,20)(H,21,23)
InChIKeyYJZPHBFLMXFKQN-UHFFFAOYSA-N
XLogP2.37
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.73
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]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-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The IUPAC name of 5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one (CID 154981728) is 5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one.
What is the SMILES notation for 5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The canonical SMILES for 5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one is O=C1NC2COc3ccc(F)c(Cl)c3C2Oc2cnc3[nH]cc1c3n2.
What is the InChIKey of 5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The InChIKey is YJZPHBFLMXFKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O3/c17-12-7(18)1-2-9-11(12)14-8(5-24-9)21-16(23)6-3-19-15-13(6)22-10(25-14)4-20-15/h1-4,8,14H,5H2,(H,19,20)(H,21,23).
What are the key properties of 5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
5-chloro-6-fluoro-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one has a molecular weight of 360.73 g/mol, XLogP of 2.37, 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-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one is sourced from PubChem (CID 154981728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).