11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C15H17FIN5O2 — CID 167104718

IUPAC11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESCc1nc2c3c(nc(=O)n2I)N2CC(C)N(C)CC2COc3c1F
InChIInChI=1S/C15H17FIN5O2/c1-7-4-21-9(5-20(7)3)6-24-12-10-13(21)19-15(23)22(17)14(10)18-8(2)11(12)16/h7,9H,4-6H2,1-3H3
InChIKeyMQPYECKVCNPNKN-UHFFFAOYSA-N
MW445.24 g/mol
LogP1.34
Rot. Bonds

About 11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 167104718) has the molecular formula C15H17FIN5O2 and a molecular weight of 445.24 g/mol. Its IUPAC name is 11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

Compound Name11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
PubChem CID167104718
Molecular FormulaC15H17FIN5O2
Molecular Weight445.24 g/mol
Exact Mass445.04
IUPAC Name11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESCc1nc2c3c(nc(=O)n2I)N2CC(C)N(C)CC2COc3c1F
InChIInChI=1S/C15H17FIN5O2/c1-7-4-21-9(5-20(7)3)6-24-12-10-13(21)19-15(23)22(17)14(10)18-8(2)11(12)16/h7,9H,4-6H2,1-3H3
InChIKeyMQPYECKVCNPNKN-UHFFFAOYSA-N
XLogP1.34
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one with MolForge

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Related Compounds

11-fluoro-15-iodo-4,5,12-trimethyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167105075
12-fluoro-16-iodo-5,10,13-trimethyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
CID 167104746
11-fluoro-5,15-diiodo-12-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167105076
12-fluoro-16-iodo-5,13-dimethyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
CID 167104745
11-chloro-3,5,12,15-tetramethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 167227012
11-chloro-4,5,9,12,15-pentamethyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 165158572
11,13-difluoro-5,15-diiodo-4,9,12-trimethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167104607
11-fluoro-3,5,9,12,15-pentamethyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 167226938
11-fluoro-4,5,12,15-tetramethyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165158825
12-chloro-16-iodo-5,10,13-trimethyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
CID 167104763
11-fluoro-5,15-diiodo-4,12-dimethyl-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167104892
16-chloro-14-fluoro-4,5,12,15-tetramethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167204108

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The IUPAC name of 11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 167104718) is 11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.
What is the SMILES notation for 11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The canonical SMILES for 11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is Cc1nc2c3c(nc(=O)n2I)N2CC(C)N(C)CC2COc3c1F.
What is the InChIKey of 11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The InChIKey is MQPYECKVCNPNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FIN5O2/c1-7-4-21-9(5-20(7)3)6-24-12-10-13(21)19-15(23)22(17)14(10)18-8(2)11(12)16/h7,9H,4-6H2,1-3H3.
What are the key properties of 11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 445.24 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 167104718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).