(16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene

C22H23FN6 — CID 158866360

IUPAC(16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene
SMILESC=C1N[C@H](C)CCc2ncc(F)cc2C23CC2CCN3c2ccn3ncc1c3n2
InChIInChI=1S/C22H23FN6/c1-13-3-4-19-18(9-16(23)11-24-19)22-10-15(22)5-7-28(22)20-6-8-29-21(27-20)17(12-25-29)14(2)26-13/h6,8-9,11-13,15,26H,2-5,7,10H2,1H3/t13-,15?,22?/m1/s1
InChIKeyFWMKPFQGFVYZEB-VKJOPXNYSA-N
MW390.47 g/mol
LogP3.28
Rot. Bonds

About (16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene

(16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene (PubChem CID 158866360) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is (16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene.

Molecular Properties

Compound Name(16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene
PubChem CID158866360
Molecular FormulaC22H23FN6
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name(16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene
SMILESC=C1N[C@H](C)CCc2ncc(F)cc2C23CC2CCN3c2ccn3ncc1c3n2
InChIInChI=1S/C22H23FN6/c1-13-3-4-19-18(9-16(23)11-24-19)22-10-15(22)5-7-28(22)20-6-8-29-21(27-20)17(12-25-29)14(2)26-13/h6,8-9,11-13,15,26H,2-5,7,10H2,1H3/t13-,15?,22?/m1/s1
InChIKeyFWMKPFQGFVYZEB-VKJOPXNYSA-N
XLogP3.28
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene with MolForge

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Related Compounds

(5S,7R)-10-fluoro-16,16-dimethyl-19-methylidene-14-oxa-2,12,18,22,23,26-hexazahexacyclo[18.5.2.02,7.05,7.08,13.023,27]heptacosa-1(26),8(13),9,11,20(27),21,24-heptaene
CID 159884617
(5S,7R,15R)-10-fluoro-15-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139553803
(5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene
CID 159742949
(7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139553862
(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
2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 139496084
5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine
CID 155674461
(2S,15R)-9-fluoro-15-methyl-6,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 148870376
9,15-dimethyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 142573846
N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylpyridine-2-carboxamide
CID 139495935
N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide
CID 139495926
(15R)-13,13,14,14-tetradeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 156622113

Frequently Asked Questions

What is the IUPAC name of (16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene?
The IUPAC name of (16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene (CID 158866360) is (16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene.
What is the SMILES notation for (16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene?
The canonical SMILES for (16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene is C=C1N[C@H](C)CCc2ncc(F)cc2C23CC2CCN3c2ccn3ncc1c3n2.
What is the InChIKey of (16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene?
The InChIKey is FWMKPFQGFVYZEB-VKJOPXNYSA-N. The full InChI is InChI=1S/C22H23FN6/c1-13-3-4-19-18(9-16(23)11-24-19)22-10-15(22)5-7-28(22)20-6-8-29-21(27-20)17(12-25-29)14(2)26-13/h6,8-9,11-13,15,26H,2-5,7,10H2,1H3/t13-,15?,22?/m1/s1.
What are the key properties of (16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene?
(16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene has a molecular weight of 390.47 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene is sourced from PubChem (CID 158866360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).