23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one

C35H36F2N4O3 — CID 171078118

IUPAC23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one
SMILESCN1Cc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc([nH]2)C(C)(c2ccccc2)CCCOCC(C)(C)C1=O
InChIInChI=1S/C35H36F2N4O3/c1-34(2)21-43-16-8-14-35(3,22-9-6-5-7-10-22)30-19-39-32(40-30)25-17-23(11-12-27(25)36)44-31-26(20-41(4)33(34)42)24-13-15-38-29(24)18-28(31)37/h5-7,9-13,15,17-19,38H,8,14,16,20-21H2,1-4H3,(H,39,40)
InChIKeyGTZKOJMIWMKSEL-UHFFFAOYSA-N
MW598.69 g/mol
LogP7.73
Rot. Bonds1

About 23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one

23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one (PubChem CID 171078118) has the molecular formula C35H36F2N4O3 and a molecular weight of 598.69 g/mol. Its IUPAC name is 23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one.

Molecular Properties

Compound Name23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one
PubChem CID171078118
Molecular FormulaC35H36F2N4O3
Molecular Weight598.69 g/mol
Exact Mass598.28
IUPAC Name23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one
SMILESCN1Cc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc([nH]2)C(C)(c2ccccc2)CCCOCC(C)(C)C1=O
InChIInChI=1S/C35H36F2N4O3/c1-34(2)21-43-16-8-14-35(3,22-9-6-5-7-10-22)30-19-39-32(40-30)25-17-23(11-12-27(25)36)44-31-26(20-41(4)33(34)42)24-13-15-38-29(24)18-28(31)37/h5-7,9-13,15,17-19,38H,8,14,16,20-21H2,1-4H3,(H,39,40)
InChIKeyGTZKOJMIWMKSEL-UHFFFAOYSA-N
XLogP7.73
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one?
The IUPAC name of 23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one (CID 171078118) is 23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one.
What is the SMILES notation for 23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one?
The canonical SMILES for 23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one is CN1Cc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc([nH]2)C(C)(c2ccccc2)CCCOCC(C)(C)C1=O.
What is the InChIKey of 23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one?
The InChIKey is GTZKOJMIWMKSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N4O3/c1-34(2)21-43-16-8-14-35(3,22-9-6-5-7-10-22)30-19-39-32(40-30)25-17-23(11-12-27(25)36)44-31-26(20-41(4)33(34)42)24-13-15-38-29(24)18-28(31)37/h5-7,9-13,15,17-19,38H,8,14,16,20-21H2,1-4H3,(H,39,40).
What are the key properties of 23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one?
23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one has a molecular weight of 598.69 g/mol, XLogP of 7.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one is sourced from PubChem (CID 171078118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).