16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one

C34H55F3N6O5 — CID 174019129

IUPAC16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2OCC(OCCF)C(O)C2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C34H55F3N6O5/c1-5-26(44)41-12-13-42(19(4)16-41)32-21-15-23(37)29-27-22(36)7-6-8-24(27)48-17-25(47-14-10-35)31(45)20-9-11-38-28(18(2)3)30(20)43(33(21)39-29)34(46)40-32/h5,18-25,27-33,38-39,45H,1,6-17H2,2-4H3,(H,40,46)/t19-,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyUOTOPXBMYQIMLU-DMILGRNYSA-N
MW684.84 g/mol
LogP1.95
Rot. Bonds6

About 16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one

16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 174019129) has the molecular formula C34H55F3N6O5 and a molecular weight of 684.84 g/mol. Its IUPAC name is 16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 Name16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
PubChem CID174019129
Molecular FormulaC34H55F3N6O5
Molecular Weight684.84 g/mol
Exact Mass684.42
IUPAC Name16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2OCC(OCCF)C(O)C2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C34H55F3N6O5/c1-5-26(44)41-12-13-42(19(4)16-41)32-21-15-23(37)29-27-22(36)7-6-8-24(27)48-17-25(47-14-10-35)31(45)20-9-11-38-28(18(2)3)30(20)43(33(21)39-29)34(46)40-32/h5,18-25,27-33,38-39,45H,1,6-17H2,2-4H3,(H,40,46)/t19-,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyUOTOPXBMYQIMLU-DMILGRNYSA-N
XLogP1.95
TPSA118.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.84
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one (CID 174019129) is 16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2OCC(OCCF)C(O)C2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of 16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 UOTOPXBMYQIMLU-DMILGRNYSA-N. The full InChI is InChI=1S/C34H55F3N6O5/c1-5-26(44)41-12-13-42(19(4)16-41)32-21-15-23(37)29-27-22(36)7-6-8-24(27)48-17-25(47-14-10-35)31(45)20-9-11-38-28(18(2)3)30(20)43(33(21)39-29)34(46)40-32/h5,18-25,27-33,38-39,45H,1,6-17H2,2-4H3,(H,40,46)/t19-,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?,33?/m0/s1.
What are the key properties of 16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 684.84 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 174019129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).