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

C33H51F2N7O2 — CID 174007628

IUPAC22-[(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
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C5=C(C=CCC5F)NCCCC5CCNC(C(C)C)C53)C(F)CC42)C[C@H]1C
InChIInChI=1S/C33H51F2N7O2/c1-6-26(43)40-16-20(5)41(17-19(40)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)36-13-8-9-21-12-14-37-28(18(2)3)30(21)42(32(22)38-29)33(44)39-31/h6-7,11,18-24,28-32,36-38H,1,8-10,12-17H2,2-5H3,(H,39,44)/t19-,20+,21?,22?,23?,24?,28?,29?,30?,31?,32?/m1/s1
InChIKeyOASSVHDCFDPJCK-YRZLKLPGSA-N
MW615.81 g/mol
LogP3.03
Rot. Bonds3

About 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

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 (PubChem CID 174007628) has the molecular formula C33H51F2N7O2 and a molecular weight of 615.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-[(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
PubChem CID174007628
Molecular FormulaC33H51F2N7O2
Molecular Weight615.81 g/mol
Exact Mass615.41
IUPAC Name22-[(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
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C5=C(C=CCC5F)NCCCC5CCNC(C(C)C)C53)C(F)CC42)C[C@H]1C
InChIInChI=1S/C33H51F2N7O2/c1-6-26(43)40-16-20(5)41(17-19(40)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)36-13-8-9-21-12-14-37-28(18(2)3)30(21)42(32(22)38-29)33(44)39-31/h6-7,11,18-24,28-32,36-38H,1,8-10,12-17H2,2-5H3,(H,39,44)/t19-,20+,21?,22?,23?,24?,28?,29?,30?,31?,32?/m1/s1
InChIKeyOASSVHDCFDPJCK-YRZLKLPGSA-N
XLogP3.03
TPSA91.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.81
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
(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
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
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
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-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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C5=C(C=CCC5F)NCCCC5CCNC(C(C)C)C53)C(F)CC42)C[C@H]1C.
What is the InChIKey of 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?
The InChIKey is OASSVHDCFDPJCK-YRZLKLPGSA-N. The full InChI is InChI=1S/C33H51F2N7O2/c1-6-26(43)40-16-20(5)41(17-19(40)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)36-13-8-9-21-12-14-37-28(18(2)3)30(21)42(32(22)38-29)33(44)39-31/h6-7,11,18-24,28-32,36-38H,1,8-10,12-17H2,2-5H3,(H,39,44)/t19-,20+,21?,22?,23?,24?,28?,29?,30?,31?,32?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 615.81 g/mol, XLogP of 3.03, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174007628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).