(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

C23H25FN6O — CID 159884617

IUPAC(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
SMILESC=C1NCC(C)(C)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2
InChIInChI=1S/C23H25FN6O/c1-14-17-11-27-30-7-5-19(28-20(17)30)29-6-4-15-9-23(15,29)18-8-16(24)10-25-21(18)31-13-22(2,3)12-26-14/h5,7-8,10-11,15,26H,1,4,6,9,12-13H2,2-3H3/t15-,23+/m0/s1
InChIKeyAKCZWCGBXJGYDG-NPMXOYFQSA-N
MW420.49 g/mol
LogP3.37
Rot. Bonds

About (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

(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 (PubChem CID 159884617) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159884617
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name(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
SMILESC=C1NCC(C)(C)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2
InChIInChI=1S/C23H25FN6O/c1-14-17-11-27-30-7-5-19(28-20(17)30)29-6-4-15-9-23(15,29)18-8-16(24)10-25-21(18)31-13-22(2,3)12-26-14/h5,7-8,10-11,15,26H,1,4,6,9,12-13H2,2-3H3/t15-,23+/m0/s1
InChIKeyAKCZWCGBXJGYDG-NPMXOYFQSA-N
XLogP3.37
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(5S,7R)-10-fluoro-20-methylspiro[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-16,1'-cyclopropane]-18-one
CID 158327248
(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
(6R)-6-ethyl-9,15-difluoro-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 139552530
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
(3R)-N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 155771747

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1NCC(C)(C)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.
What is the InChIKey of (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?
The InChIKey is AKCZWCGBXJGYDG-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-14-17-11-27-30-7-5-19(28-20(17)30)29-6-4-15-9-23(15,29)18-8-16(24)10-25-21(18)31-13-22(2,3)12-26-14/h5,7-8,10-11,15,26H,1,4,6,9,12-13H2,2-3H3/t15-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.49 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159884617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).