15-chloro-9-ethoxy-16,19-difluoro-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

C34H55ClF2N6O5 — CID 174019111

IUPAC15-chloro-9-ethoxy-16,19-difluoro-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(CCC(Cl)C2F)OCC(OCC)C(O)C2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C34H55ClF2N6O5/c1-6-25(44)41-12-13-42(18(5)15-41)32-20-14-22(36)29-26-23(9-8-21(35)27(26)37)48-16-24(47-7-2)31(45)19-10-11-38-28(17(3)4)30(19)43(33(20)39-29)34(46)40-32/h6,17-24,26-33,38-39,45H,1,7-16H2,2-5H3,(H,40,46)/t18-,19?,20?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyPWJOJFIQMJEBFA-HIOKRBJZSA-N
MW701.30 g/mol
LogP2.22
Rot. Bonds5

About 15-chloro-9-ethoxy-16,19-difluoro-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

15-chloro-9-ethoxy-16,19-difluoro-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 174019111) has the molecular formula C34H55ClF2N6O5 and a molecular weight of 701.30 g/mol. Its IUPAC name is 15-chloro-9-ethoxy-16,19-difluoro-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 Name15-chloro-9-ethoxy-16,19-difluoro-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 CID174019111
Molecular FormulaC34H55ClF2N6O5
Molecular Weight701.30 g/mol
Exact Mass700.39
IUPAC Name15-chloro-9-ethoxy-16,19-difluoro-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(CCC(Cl)C2F)OCC(OCC)C(O)C2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C34H55ClF2N6O5/c1-6-25(44)41-12-13-42(18(5)15-41)32-20-14-22(36)29-26-23(9-8-21(35)27(26)37)48-16-24(47-7-2)31(45)19-10-11-38-28(17(3)4)30(19)43(33(20)39-29)34(46)40-32/h6,17-24,26-33,38-39,45H,1,7-16H2,2-5H3,(H,40,46)/t18-,19?,20?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyPWJOJFIQMJEBFA-HIOKRBJZSA-N
XLogP2.22
TPSA118.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.30
LogP ≤ 52.22
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-9-ethoxy-16,19-difluoro-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 15-chloro-9-ethoxy-16,19-difluoro-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 15-chloro-9-ethoxy-16,19-difluoro-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 174019111) is 15-chloro-9-ethoxy-16,19-difluoro-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 15-chloro-9-ethoxy-16,19-difluoro-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 15-chloro-9-ethoxy-16,19-difluoro-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(CCC(Cl)C2F)OCC(OCC)C(O)C2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of 15-chloro-9-ethoxy-16,19-difluoro-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 PWJOJFIQMJEBFA-HIOKRBJZSA-N. The full InChI is InChI=1S/C34H55ClF2N6O5/c1-6-25(44)41-12-13-42(18(5)15-41)32-20-14-22(36)29-26-23(9-8-21(35)27(26)37)48-16-24(47-7-2)31(45)19-10-11-38-28(17(3)4)30(19)43(33(20)39-29)34(46)40-32/h6,17-24,26-33,38-39,45H,1,7-16H2,2-5H3,(H,40,46)/t18-,19?,20?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?,32?,33?/m0/s1.
What are the key properties of 15-chloro-9-ethoxy-16,19-difluoro-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?
15-chloro-9-ethoxy-16,19-difluoro-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 701.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-9-ethoxy-16,19-difluoro-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 174019111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).