16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one

C24H41F2N5O2 — CID 165075518

IUPAC16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
SMILESCC(C)C1NCCC2CCCNC3CCCC(F)C3C3NC4C(CC3F)C(O)NC(=O)N4C21
InChIInChI=1S/C24H41F2N5O2/c1-12(2)19-21-13(8-10-28-19)5-4-9-27-17-7-3-6-15(25)18(17)20-16(26)11-14-22(29-20)31(21)24(33)30-23(14)32/h12-23,27-29,32H,3-11H2,1-2H3,(H,30,33)
InChIKeyXAHBPJDULNZOMP-UHFFFAOYSA-N
MW469.62 g/mol
LogP1.87
Rot. Bonds1

About 16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one

16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one (PubChem CID 165075518) has the molecular formula C24H41F2N5O2 and a molecular weight of 469.62 g/mol. Its IUPAC name is 16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one.

Molecular Properties

Compound Name16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
PubChem CID165075518
Molecular FormulaC24H41F2N5O2
Molecular Weight469.62 g/mol
Exact Mass469.32
IUPAC Name16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
SMILESCC(C)C1NCCC2CCCNC3CCCC(F)C3C3NC4C(CC3F)C(O)NC(=O)N4C21
InChIInChI=1S/C24H41F2N5O2/c1-12(2)19-21-13(8-10-28-19)5-4-9-27-17-7-3-6-15(25)18(17)20-16(26)11-14-22(29-20)31(21)24(33)30-23(14)32/h12-23,27-29,32H,3-11H2,1-2H3,(H,30,33)
InChIKeyXAHBPJDULNZOMP-UHFFFAOYSA-N
XLogP1.87
TPSA88.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one with MolForge

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Related Compounds

22-[(3R,7S)-3,7-dimethyl-2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 165030248
16,19-difluoro-22-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 165035378
16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 165019240
16,19-difluoro-11-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 164979883
17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide
CID 164963320
(8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one
CID 165043824
22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-19-methyl-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 174091237
3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one
CID 165002529
19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one
CID 174007642
18-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-21-fluoro-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-16-one
CID 165027351
19-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one
CID 165027350
15-chloro-22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 174019175

Frequently Asked Questions

What is the IUPAC name of 16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
The IUPAC name of 16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one (CID 165075518) is 16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one.
What is the SMILES notation for 16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
The canonical SMILES for 16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one is CC(C)C1NCCC2CCCNC3CCCC(F)C3C3NC4C(CC3F)C(O)NC(=O)N4C21.
What is the InChIKey of 16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
The InChIKey is XAHBPJDULNZOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41F2N5O2/c1-12(2)19-21-13(8-10-28-19)5-4-9-27-17-7-3-6-15(25)18(17)20-16(26)11-14-22(29-20)31(21)24(33)30-23(14)32/h12-23,27-29,32H,3-11H2,1-2H3,(H,30,33).
What are the key properties of 16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one has a molecular weight of 469.62 g/mol, XLogP of 1.87, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,19-difluoro-22-hydroxy-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one is sourced from PubChem (CID 165075518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).