6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene

C18H18FN5O — CID 145224737

IUPAC6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
SMILESC=C1NC(C)COc2ccc(F)cc2CNc2ccn3ncc1c3n2
InChIInChI=1S/C18H18FN5O/c1-11-10-25-16-4-3-14(19)7-13(16)8-20-17-5-6-24-18(23-17)15(9-21-24)12(2)22-11/h3-7,9,11,22H,2,8,10H2,1H3,(H,20,23)
InChIKeyKURPMYXEEXLTMU-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.82
Rot. Bonds

About 6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene

6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene (PubChem CID 145224737) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene.

Molecular Properties

Compound Name6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
PubChem CID145224737
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
SMILESC=C1NC(C)COc2ccc(F)cc2CNc2ccn3ncc1c3n2
InChIInChI=1S/C18H18FN5O/c1-11-10-25-16-4-3-14(19)7-13(16)8-20-17-5-6-24-18(23-17)15(9-21-24)12(2)22-11/h3-7,9,11,22H,2,8,10H2,1H3,(H,20,23)
InChIKeyKURPMYXEEXLTMU-UHFFFAOYSA-N
XLogP2.82
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene with MolForge

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Related Compounds

ethane;6-fluoro-12-(hydroxymethyl)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 145224662
(3R,12S)-12-(difluoromethyl)-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291118
(3R,12R)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291109
(3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291105
6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137284239
(3R,12R)-6-fluoro-3,12-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 136953043
(9S)-14-fluoro-10-oxa-3,18,22,23,26-pentazapentacyclo[17.5.2.04,9.011,16.022,25]hexacosa-1(25),11(16),12,14,19(26),20,23-heptaen-2-one
CID 145224611
6-fluoro-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide
CID 136953047
6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide
CID 145224624
(12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]
CID 159624684
(7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene
CID 159704421
(3R,12R)-6-fluoro-12-(1-fluoroethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 139501067

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The IUPAC name of 6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene (CID 145224737) is 6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene.
What is the SMILES notation for 6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The canonical SMILES for 6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene is C=C1NC(C)COc2ccc(F)cc2CNc2ccn3ncc1c3n2.
What is the InChIKey of 6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The InChIKey is KURPMYXEEXLTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-11-10-25-16-4-3-14(19)7-13(16)8-20-17-5-6-24-18(23-17)15(9-21-24)12(2)22-11/h3-7,9,11,22H,2,8,10H2,1H3,(H,20,23).
What are the key properties of 6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene has a molecular weight of 339.37 g/mol, XLogP of 2.82, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene is sourced from PubChem (CID 145224737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).