22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one

C32H35F2N5O2 — CID 159167923

IUPAC22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one
SMILESCC(C)c1nccc2c1Cn1c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(F)c(nc31)-c1c(F)cccc1COCC2
InChIInChI=1S/C32H35F2N5O2/c1-18(2)28-24-16-39-30-23(31(37-32(39)40)38-15-19(3)8-9-20(38)4)14-26(34)29(36-30)27-22(6-5-7-25(27)33)17-41-13-11-21(24)10-12-35-28/h5-7,10,12,14,18-20H,8-9,11,13,15-17H2,1-4H3/t19-,20-/m0/s1
InChIKeyQMSLKXXNIULXCN-PMACEKPBSA-N
MW559.66 g/mol
LogP6.00
Rot. Bonds2

About 22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one

22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one (PubChem CID 159167923) has the molecular formula C32H35F2N5O2 and a molecular weight of 559.66 g/mol. Its IUPAC name is 22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one.

Molecular Properties

Compound Name22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one
PubChem CID159167923
Molecular FormulaC32H35F2N5O2
Molecular Weight559.66 g/mol
Exact Mass559.28
IUPAC Name22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one
SMILESCC(C)c1nccc2c1Cn1c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(F)c(nc31)-c1c(F)cccc1COCC2
InChIInChI=1S/C32H35F2N5O2/c1-18(2)28-24-16-39-30-23(31(37-32(39)40)38-15-19(3)8-9-20(38)4)14-26(34)29(36-30)27-22(6-5-7-25(27)33)17-41-13-11-21(24)10-12-35-28/h5-7,10,12,14,18-20H,8-9,11,13,15-17H2,1-4H3/t19-,20-/m0/s1
InChIKeyQMSLKXXNIULXCN-PMACEKPBSA-N
XLogP6.00
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one with MolForge

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Related Compounds

6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 158202440
4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 175817428
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one
CID 164773347
2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid
CID 162012717
7-(2,6-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292881
24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one
CID 164772826
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,8(29),9,14(19),15,17,22,24,27-dodecaen-21-one
CID 164773253
7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
CID 159827542
17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12-carboxamide
CID 164773103
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione
CID 164773219
17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164773043
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155344947

Frequently Asked Questions

What is the IUPAC name of 22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one?
The IUPAC name of 22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one (CID 159167923) is 22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one.
What is the SMILES notation for 22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one?
The canonical SMILES for 22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one is CC(C)c1nccc2c1Cn1c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(F)c(nc31)-c1c(F)cccc1COCC2.
What is the InChIKey of 22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one?
The InChIKey is QMSLKXXNIULXCN-PMACEKPBSA-N. The full InChI is InChI=1S/C32H35F2N5O2/c1-18(2)28-24-16-39-30-23(31(37-32(39)40)38-15-19(3)8-9-20(38)4)14-26(34)29(36-30)27-22(6-5-7-25(27)33)17-41-13-11-21(24)10-12-35-28/h5-7,10,12,14,18-20H,8-9,11,13,15-17H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of 22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one?
22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one has a molecular weight of 559.66 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one is sourced from PubChem (CID 159167923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).