15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one

C35H57ClF2N6O5 — CID 174019114

IUPAC15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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(CCC(Cl)C2F)OCC(OCC)C(O)C2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C35H57ClF2N6O5/c1-7-26(45)42-14-19(6)43(15-18(42)5)33-21-13-23(37)30-27-24(10-9-22(36)28(27)38)49-16-25(48-8-2)32(46)20-11-12-39-29(17(3)4)31(20)44(34(21)40-30)35(47)41-33/h7,17-25,27-34,39-40,46H,1,8-16H2,2-6H3,(H,41,47)/t18-,19+,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?,33?,34?/m1/s1
InChIKeyCVAPRLMBTVKDOO-IMXRDJOJSA-N
MW715.33 g/mol
LogP2.61
Rot. Bonds5

About 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one

15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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 174019114) has the molecular formula C35H57ClF2N6O5 and a molecular weight of 715.33 g/mol. Its IUPAC name is 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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 Name15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
PubChem CID174019114
Molecular FormulaC35H57ClF2N6O5
Molecular Weight715.33 g/mol
Exact Mass714.40
IUPAC Name15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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(CCC(Cl)C2F)OCC(OCC)C(O)C2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C35H57ClF2N6O5/c1-7-26(45)42-14-19(6)43(15-18(42)5)33-21-13-23(37)30-27-24(10-9-22(36)28(27)38)49-16-25(48-8-2)32(46)20-11-12-39-29(17(3)4)31(20)44(34(21)40-30)35(47)41-33/h7,17-25,27-34,39-40,46H,1,8-16H2,2-6H3,(H,41,47)/t18-,19+,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?,33?,34?/m1/s1
InChIKeyCVAPRLMBTVKDOO-IMXRDJOJSA-N
XLogP2.61
TPSA118.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.33
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one (CID 174019114) is 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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(CCC(Cl)C2F)OCC(OCC)C(O)C2CCNC(C(C)C)C23)C[C@H]1C.
What is the InChIKey of 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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 CVAPRLMBTVKDOO-IMXRDJOJSA-N. The full InChI is InChI=1S/C35H57ClF2N6O5/c1-7-26(45)42-14-19(6)43(15-18(42)5)33-21-13-23(37)30-27-24(10-9-22(36)28(27)38)49-16-25(48-8-2)32(46)20-11-12-39-29(17(3)4)31(20)44(34(21)40-30)35(47)41-33/h7,17-25,27-34,39-40,46H,1,8-16H2,2-6H3,(H,41,47)/t18-,19+,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?,33?,34?/m1/s1.
What are the key properties of 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one?
15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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 715.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-9-ethoxy-16,19-difluoro-8-hydroxy-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 174019114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).