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

C33H53ClF2N6O5 — CID 174019120

IUPAC15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-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(O)C(O)C2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C33H53ClF2N6O5/c1-6-24(44)40-12-17(5)41(13-16(40)4)31-19-11-21(35)28-25-23(8-7-20(34)26(25)36)47-14-22(43)30(45)18-9-10-37-27(15(2)3)29(18)42(32(19)38-28)33(46)39-31/h6,15-23,25-32,37-38,43,45H,1,7-14H2,2-5H3,(H,39,46)/t16-,17+,18?,19?,20?,21?,22?,23?,25?,26?,27?,28?,29?,30?,31?,32?/m1/s1
InChIKeyHGKVBSJGHXMWJO-RTFSCSJRSA-N
MW687.27 g/mol
LogP1.57
Rot. Bonds3

About 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-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]-16,19-difluoro-8,9-dihydroxy-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 174019120) has the molecular formula C33H53ClF2N6O5 and a molecular weight of 687.27 g/mol. Its IUPAC name is 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-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]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
PubChem CID174019120
Molecular FormulaC33H53ClF2N6O5
Molecular Weight687.27 g/mol
Exact Mass686.37
IUPAC Name15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-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(O)C(O)C2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C33H53ClF2N6O5/c1-6-24(44)40-12-17(5)41(13-16(40)4)31-19-11-21(35)28-25-23(8-7-20(34)26(25)36)47-14-22(43)30(45)18-9-10-37-27(15(2)3)29(18)42(32(19)38-28)33(46)39-31/h6,15-23,25-32,37-38,43,45H,1,7-14H2,2-5H3,(H,39,46)/t16-,17+,18?,19?,20?,21?,22?,23?,25?,26?,27?,28?,29?,30?,31?,32?/m1/s1
InChIKeyHGKVBSJGHXMWJO-RTFSCSJRSA-N
XLogP1.57
TPSA129.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.27
LogP ≤ 51.57
H-Bond Donors ≤ 55
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]-16,19-difluoro-8,9-dihydroxy-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]-16,19-difluoro-8,9-dihydroxy-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]-16,19-difluoro-8,9-dihydroxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one (CID 174019120) is 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-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]-16,19-difluoro-8,9-dihydroxy-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]-16,19-difluoro-8,9-dihydroxy-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(O)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]-16,19-difluoro-8,9-dihydroxy-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 HGKVBSJGHXMWJO-RTFSCSJRSA-N. The full InChI is InChI=1S/C33H53ClF2N6O5/c1-6-24(44)40-12-17(5)41(13-16(40)4)31-19-11-21(35)28-25-23(8-7-20(34)26(25)36)47-14-22(43)30(45)18-9-10-37-27(15(2)3)29(18)42(32(19)38-28)33(46)39-31/h6,15-23,25-32,37-38,43,45H,1,7-14H2,2-5H3,(H,39,46)/t16-,17+,18?,19?,20?,21?,22?,23?,25?,26?,27?,28?,29?,30?,31?,32?/m1/s1.
What are the key properties of 15-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,9-dihydroxy-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]-16,19-difluoro-8,9-dihydroxy-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 687.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 5 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]-16,19-difluoro-8,9-dihydroxy-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 174019120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).