22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine

C39H55ClFN3O5S — CID 142532943

IUPAC22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(C1OCCCO1)CCCC(C)C(C)S(=O)NC3=O.FC1CNC1
InChIInChI=1S/C36H49ClN2O5S.C3H6FN/c1-4-7-25-18-29(37)12-14-30(25)28-21-39-20-27-10-13-31(27)32(36-42-16-6-17-43-36)9-5-8-23(2)24(3)45(41)38-35(40)26-11-15-34(44-22-28)33(39)19-26;4-3-1-5-2-3/h11-12,14-15,18-19,23-24,27-28,31-32,36H,4-10,13,16-17,20-22H2,1-3H3,(H,38,40);3,5H,1-2H2
InChIKeyNLJRENUWMSDGNK-UHFFFAOYSA-N
MW732.40 g/mol
LogP7.21
Rot. Bonds4

About 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine

22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine (PubChem CID 142532943) has the molecular formula C39H55ClFN3O5S and a molecular weight of 732.40 g/mol. Its IUPAC name is 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine.

Molecular Properties

Compound Name22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine
PubChem CID142532943
Molecular FormulaC39H55ClFN3O5S
Molecular Weight732.40 g/mol
Exact Mass731.35
IUPAC Name22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(C1OCCCO1)CCCC(C)C(C)S(=O)NC3=O.FC1CNC1
InChIInChI=1S/C36H49ClN2O5S.C3H6FN/c1-4-7-25-18-29(37)12-14-30(25)28-21-39-20-27-10-13-31(27)32(36-42-16-6-17-43-36)9-5-8-23(2)24(3)45(41)38-35(40)26-11-15-34(44-22-28)33(39)19-26;4-3-1-5-2-3/h11-12,14-15,18-19,23-24,27-28,31-32,36H,4-10,13,16-17,20-22H2,1-3H3,(H,38,40);3,5H,1-2H2
InChIKeyNLJRENUWMSDGNK-UHFFFAOYSA-N
XLogP7.21
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.40
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine with MolForge

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Related Compounds

22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-12-(methoxymethyl)-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 142532480
2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide
CID 142444509
2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide
CID 142443242
22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;1,4-dimethylpiperazine
CID 142537803
22-(4-chloro-2-propylphenyl)-11,12-dimethyl-7-(morpholin-4-ylmethyl)-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;methanol
CID 142442925
2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide
CID 142444295
(8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde
CID 142442940
(8E)-22-(4-chloro-2-propylphenyl)-7-(2-hydroxyethyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 142445002
(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;formaldehyde
CID 142444502
22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine
CID 142532632
(8E,11R)-22-(4-chloro-2-propylphenyl)-12-cyclobutyl-7-hydroxy-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 145026167
(8E)-22-(4-chloro-2-propylphenyl)-12-cyclobutyl-7-hydroxy-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 145026108

Frequently Asked Questions

What is the IUPAC name of 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine?
The IUPAC name of 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine (CID 142532943) is 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine.
What is the SMILES notation for 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine?
The canonical SMILES for 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(C1OCCCO1)CCCC(C)C(C)S(=O)NC3=O.FC1CNC1.
What is the InChIKey of 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine?
The InChIKey is NLJRENUWMSDGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49ClN2O5S.C3H6FN/c1-4-7-25-18-29(37)12-14-30(25)28-21-39-20-27-10-13-31(27)32(36-42-16-6-17-43-36)9-5-8-23(2)24(3)45(41)38-35(40)26-11-15-34(44-22-28)33(39)19-26;4-3-1-5-2-3/h11-12,14-15,18-19,23-24,27-28,31-32,36H,4-10,13,16-17,20-22H2,1-3H3,(H,38,40);3,5H,1-2H2.
What are the key properties of 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine?
22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine has a molecular weight of 732.40 g/mol, XLogP of 7.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine is sourced from PubChem (CID 142532943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).