12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

C18H22F2IN5O — CID 167104588

IUPAC12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESCc1c(F)c2c3c(nc(=O)n(I)c3c1F)N1C(C)CN(C)CC1CCN2C
InChIInChI=1S/C18H22F2IN5O/c1-9-7-23(3)8-11-5-6-24(4)15-12-16(14(20)10(2)13(15)19)26(21)18(27)22-17(12)25(9)11/h9,11H,5-8H2,1-4H3
InChIKeySRGJDBZKTMGKDG-UHFFFAOYSA-N
MW489.31 g/mol
LogP2.53
Rot. Bonds

About 12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (PubChem CID 167104588) has the molecular formula C18H22F2IN5O and a molecular weight of 489.31 g/mol. Its IUPAC name is 12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

Molecular Properties

Compound Name12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
PubChem CID167104588
Molecular FormulaC18H22F2IN5O
Molecular Weight489.31 g/mol
Exact Mass489.08
IUPAC Name12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESCc1c(F)c2c3c(nc(=O)n(I)c3c1F)N1C(C)CN(C)CC1CCN2C
InChIInChI=1S/C18H22F2IN5O/c1-9-7-23(3)8-11-5-6-24(4)15-12-16(14(20)10(2)13(15)19)26(21)18(27)22-17(12)25(9)11/h9,11H,5-8H2,1-4H3
InChIKeySRGJDBZKTMGKDG-UHFFFAOYSA-N
XLogP2.53
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one with MolForge

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Related Compounds

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
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-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
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-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
11,13-difluoro-5,12,15-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 167227037
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
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-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
14,16-difluoro-4,5,12,15-tetramethyl-9-(1-methylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166056254
12,14-difluoro-13-(2-hydroxyphenyl)-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-12-(2-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;11,13-difluoro-12-(2-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11,13-difluoro-12-(2-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 167695801

Frequently Asked Questions

What is the IUPAC name of 12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The IUPAC name of 12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (CID 167104588) is 12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.
What is the SMILES notation for 12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The canonical SMILES for 12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is Cc1c(F)c2c3c(nc(=O)n(I)c3c1F)N1C(C)CN(C)CC1CCN2C.
What is the InChIKey of 12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The InChIKey is SRGJDBZKTMGKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2IN5O/c1-9-7-23(3)8-11-5-6-24(4)15-12-16(14(20)10(2)13(15)19)26(21)18(27)22-17(12)25(9)11/h9,11H,5-8H2,1-4H3.
What are the key properties of 12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one has a molecular weight of 489.31 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-difluoro-16-iodo-3,5,10,13-tetramethyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is sourced from PubChem (CID 167104588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).