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

C29H48FN9O2 — CID 165027350

IUPAC19-[(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
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)N2NNC=C2CCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C29H48FN9O2/c1-6-23(40)36-14-18(5)37(15-17(36)4)26-21-12-22(30)28-33-27(21)38(29(41)34-26)25-19(10-11-31-24(25)16(2)3)8-7-9-20-13-32-35-39(20)28/h6,13,16-19,21-22,24-28,31-33,35H,1,7-12,14-15H2,2-5H3,(H,34,41)/t17-,18+,19?,21?,22?,24?,25?,26?,27?,28?/m1/s1
InChIKeyWPRZDTOBMSVKJV-OVAQTQSNSA-N
MW573.76 g/mol
LogP1.40
Rot. Bonds3

About 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

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 (PubChem CID 165027350) has the molecular formula C29H48FN9O2 and a molecular weight of 573.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-[(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
PubChem CID165027350
Molecular FormulaC29H48FN9O2
Molecular Weight573.76 g/mol
Exact Mass573.39
IUPAC Name19-[(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
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)N2NNC=C2CCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C29H48FN9O2/c1-6-23(40)36-14-18(5)37(15-17(36)4)26-21-12-22(30)28-33-27(21)38(29(41)34-26)25-19(10-11-31-24(25)16(2)3)8-7-9-20-13-32-35-39(20)28/h6,13,16-19,21-22,24-28,31-33,35H,1,7-12,14-15H2,2-5H3,(H,34,41)/t17-,18+,19?,21?,22?,24?,25?,26?,27?,28?/m1/s1
InChIKeyWPRZDTOBMSVKJV-OVAQTQSNSA-N
XLogP1.40
TPSA107.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.76
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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
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)-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
22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-12(17),13-dien-24-one
CID 174007628
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
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
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
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
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
2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 165109337
(9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one
CID 164962184
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)N2NNC=C2CCCC2CCNC(C(C)C)C23)C[C@H]1C.
What is the InChIKey of 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?
The InChIKey is WPRZDTOBMSVKJV-OVAQTQSNSA-N. The full InChI is InChI=1S/C29H48FN9O2/c1-6-23(40)36-14-18(5)37(15-17(36)4)26-21-12-22(30)28-33-27(21)38(29(41)34-26)25-19(10-11-31-24(25)16(2)3)8-7-9-20-13-32-35-39(20)28/h6,13,16-19,21-22,24-28,31-33,35H,1,7-12,14-15H2,2-5H3,(H,34,41)/t17-,18+,19?,21?,22?,24?,25?,26?,27?,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 573.76 g/mol, XLogP of 1.40, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165027350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).