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

C32H55F2N5O2 — CID 174091237

IUPAC22-[(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
SMILESCC(C)C1NCCC2CCCOC3C(F)CCC(F)C3C3NC4C(CC3C)C(N3C[C@@H](C)CC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C32H55F2N5O2/c1-17(2)26-28-21(12-13-35-26)7-6-14-41-29-24(34)11-10-23(33)25(29)27-19(4)15-22-30(37-32(40)39(28)31(22)36-27)38-16-18(3)8-9-20(38)5/h17-31,35-36H,6-16H2,1-5H3,(H,37,40)/t18-,19?,20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyMPPUMIAHJYCXGT-JXFOOKJFSA-N
MW579.82 g/mol
LogP4.67
Rot. Bonds2

About 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

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 (PubChem CID 174091237) has the molecular formula C32H55F2N5O2 and a molecular weight of 579.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-[(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
PubChem CID174091237
Molecular FormulaC32H55F2N5O2
Molecular Weight579.82 g/mol
Exact Mass579.43
IUPAC Name22-[(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
SMILESCC(C)C1NCCC2CCCOC3C(F)CCC(F)C3C3NC4C(CC3C)C(N3C[C@@H](C)CC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C32H55F2N5O2/c1-17(2)26-28-21(12-13-35-26)7-6-14-41-29-24(34)11-10-23(33)25(29)27-19(4)15-22-30(37-32(40)39(28)31(22)36-27)38-16-18(3)8-9-20(38)5/h17-31,35-36H,6-16H2,1-5H3,(H,37,40)/t18-,19?,20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyMPPUMIAHJYCXGT-JXFOOKJFSA-N
XLogP4.67
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.82
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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
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
19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one
CID 174007620
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
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
3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one
CID 174007576
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1NCCC2CCCOC3C(F)CCC(F)C3C3NC4C(CC3C)C(N3C[C@@H](C)CC[C@@H]3C)NC(=O)N4C21.
What is the InChIKey of 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?
The InChIKey is MPPUMIAHJYCXGT-JXFOOKJFSA-N. The full InChI is InChI=1S/C32H55F2N5O2/c1-17(2)26-28-21(12-13-35-26)7-6-14-41-29-24(34)11-10-23(33)25(29)27-19(4)15-22-30(37-32(40)39(28)31(22)36-27)38-16-18(3)8-9-20(38)5/h17-31,35-36H,6-16H2,1-5H3,(H,37,40)/t18-,19?,20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 579.82 g/mol, XLogP of 4.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174091237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).