15-chloro-22-[(2S,5R)-2,5-dimethylpiperazin-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

C30H51ClF2N6O4 — CID 174019175

IUPAC15-chloro-22-[(2S,5R)-2,5-dimethylpiperazin-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
SMILESCC(C)C1NCCC2C(O)C(O)COC3CCC(Cl)C(F)C3C3NC4C(CC3F)C(N3C[C@@H](C)NC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C30H51ClF2N6O4/c1-13(2)24-26-16(7-8-34-24)27(41)20(40)12-43-21-6-5-18(31)23(33)22(21)25-19(32)9-17-28(37-30(42)39(26)29(17)36-25)38-11-14(3)35-10-15(38)4/h13-29,34-36,40-41H,5-12H2,1-4H3,(H,37,42)/t14-,15+,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?/m1/s1
InChIKeyNJJRYOHORKNZIX-ANSNSQDLSA-N
MW633.23 g/mol
LogP1.14
Rot. Bonds2

About 15-chloro-22-[(2S,5R)-2,5-dimethylpiperazin-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-dimethylpiperazin-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 174019175) has the molecular formula C30H51ClF2N6O4 and a molecular weight of 633.23 g/mol. Its IUPAC name is 15-chloro-22-[(2S,5R)-2,5-dimethylpiperazin-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-dimethylpiperazin-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 CID174019175
Molecular FormulaC30H51ClF2N6O4
Molecular Weight633.23 g/mol
Exact Mass632.36
IUPAC Name15-chloro-22-[(2S,5R)-2,5-dimethylpiperazin-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
SMILESCC(C)C1NCCC2C(O)C(O)COC3CCC(Cl)C(F)C3C3NC4C(CC3F)C(N3C[C@@H](C)NC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C30H51ClF2N6O4/c1-13(2)24-26-16(7-8-34-24)27(41)20(40)12-43-21-6-5-18(31)23(33)22(21)25-19(32)9-17-28(37-30(42)39(26)29(17)36-25)38-11-14(3)35-10-15(38)4/h13-29,34-36,40-41H,5-12H2,1-4H3,(H,37,42)/t14-,15+,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?/m1/s1
InChIKeyNJJRYOHORKNZIX-ANSNSQDLSA-N
XLogP1.14
TPSA121.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.23
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15-chloro-22-[(2S,5R)-2,5-dimethylpiperazin-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-dimethylpiperazin-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-dimethylpiperazin-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 174019175) is 15-chloro-22-[(2S,5R)-2,5-dimethylpiperazin-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-dimethylpiperazin-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-dimethylpiperazin-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 CC(C)C1NCCC2C(O)C(O)COC3CCC(Cl)C(F)C3C3NC4C(CC3F)C(N3C[C@@H](C)NC[C@@H]3C)NC(=O)N4C21.
What is the InChIKey of 15-chloro-22-[(2S,5R)-2,5-dimethylpiperazin-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 NJJRYOHORKNZIX-ANSNSQDLSA-N. The full InChI is InChI=1S/C30H51ClF2N6O4/c1-13(2)24-26-16(7-8-34-24)27(41)20(40)12-43-21-6-5-18(31)23(33)22(21)25-19(32)9-17-28(37-30(42)39(26)29(17)36-25)38-11-14(3)35-10-15(38)4/h13-29,34-36,40-41H,5-12H2,1-4H3,(H,37,42)/t14-,15+,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?/m1/s1.
What are the key properties of 15-chloro-22-[(2S,5R)-2,5-dimethylpiperazin-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-dimethylpiperazin-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 633.23 g/mol, XLogP of 1.14, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-22-[(2S,5R)-2,5-dimethylpiperazin-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 174019175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).