22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one

C33H54F2N6O3 — CID 165106425

IUPAC22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2OCCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C33H54F2N6O3/c1-6-26(42)39-16-20(5)40(17-19(39)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)44-14-8-9-21-12-13-36-28(18(2)3)30(21)41(32(22)37-29)33(43)38-31/h6,18-25,27-32,36-37H,1,7-17H2,2-5H3,(H,38,43)/t19-,20+,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m1/s1
InChIKeyREJZVYRZGBDSPU-HKHQWQERSA-N
MW620.83 g/mol
LogP3.41
Rot. Bonds3

About 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-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,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-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 165106425) has the molecular formula C33H54F2N6O3 and a molecular weight of 620.83 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-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one.

Molecular Properties

Compound Name22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
PubChem CID165106425
Molecular FormulaC33H54F2N6O3
Molecular Weight620.83 g/mol
Exact Mass620.42
IUPAC Name22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2OCCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C33H54F2N6O3/c1-6-26(42)39-16-20(5)40(17-19(39)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)44-14-8-9-21-12-13-36-28(18(2)3)30(21)41(32(22)37-29)33(43)38-31/h6,18-25,27-32,36-37H,1,7-17H2,2-5H3,(H,38,43)/t19-,20+,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m1/s1
InChIKeyREJZVYRZGBDSPU-HKHQWQERSA-N
XLogP3.41
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.83
LogP ≤ 53.41
H-Bond Donors ≤ 53
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-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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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-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,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one (CID 165106425) is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-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,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-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,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2OCCCC2CCNC(C(C)C)C23)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-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
The InChIKey is REJZVYRZGBDSPU-HKHQWQERSA-N. The full InChI is InChI=1S/C33H54F2N6O3/c1-6-26(42)39-16-20(5)40(17-19(39)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)44-14-8-9-21-12-13-36-28(18(2)3)30(21)41(32(22)37-29)33(43)38-31/h6,18-25,27-32,36-37H,1,7-17H2,2-5H3,(H,38,43)/t19-,20+,21?,22?,23?,24?,25?,27?,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-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-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 620.83 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 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-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one is sourced from PubChem (CID 165106425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).