(4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one

C37H58F2N5O4Si2+ — CID 160638240

IUPAC(4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one
SMILESCC(C(=O)[C@H](C)N1CCOCC1)c1cc2c(nc(-c3[nH][n+](COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n2COCC[Si](C)(C)C)c(F)c1F
InChIInChI=1S/C37H57F2N5O4Si2/c1-24(35(45)25(2)42-10-12-46-13-11-42)27-19-29-34(32(39)31(27)38)40-36(43(29)22-47-14-16-49(4,5)6)33-28-18-26-20-37(26,3)21-30(28)44(41-33)23-48-15-17-50(7,8)9/h19,24-26H,10-18,20-23H2,1-9H3/p+1/t24?,25-,26+,37+/m0/s1
InChIKeyFOBUXERBNJKXHF-RFHYFPCYSA-O
MW731.07 g/mol
LogP6.74
Rot. Bonds15

About (4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one

(4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one (PubChem CID 160638240) has the molecular formula C37H58F2N5O4Si2+ and a molecular weight of 731.07 g/mol. Its IUPAC name is (4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one.

Molecular Properties

Compound Name(4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one
PubChem CID160638240
Molecular FormulaC37H58F2N5O4Si2+
Molecular Weight731.07 g/mol
Exact Mass730.40
IUPAC Name(4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one
SMILESCC(C(=O)[C@H](C)N1CCOCC1)c1cc2c(nc(-c3[nH][n+](COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n2COCC[Si](C)(C)C)c(F)c1F
InChIInChI=1S/C37H57F2N5O4Si2/c1-24(35(45)25(2)42-10-12-46-13-11-42)27-19-29-34(32(39)31(27)38)40-36(43(29)22-47-14-16-49(4,5)6)33-28-18-26-20-37(26,3)21-30(28)44(41-33)23-48-15-17-50(7,8)9/h19,24-26H,10-18,20-23H2,1-9H3/p+1/t24?,25-,26+,37+/m0/s1
InChIKeyFOBUXERBNJKXHF-RFHYFPCYSA-O
XLogP6.74
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.07
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one?
The IUPAC name of (4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one (CID 160638240) is (4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one.
What is the SMILES notation for (4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one?
The canonical SMILES for (4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one is CC(C(=O)[C@H](C)N1CCOCC1)c1cc2c(nc(-c3[nH][n+](COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n2COCC[Si](C)(C)C)c(F)c1F.
What is the InChIKey of (4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one?
The InChIKey is FOBUXERBNJKXHF-RFHYFPCYSA-O. The full InChI is InChI=1S/C37H57F2N5O4Si2/c1-24(35(45)25(2)42-10-12-46-13-11-42)27-19-29-34(32(39)31(27)38)40-36(43(29)22-47-14-16-49(4,5)6)33-28-18-26-20-37(26,3)21-30(28)44(41-33)23-48-15-17-50(7,8)9/h19,24-26H,10-18,20-23H2,1-9H3/p+1/t24?,25-,26+,37+/m0/s1.
What are the key properties of (4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one?
(4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one has a molecular weight of 731.07 g/mol, XLogP of 6.74, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-morpholin-4-ylpentan-3-one is sourced from PubChem (CID 160638240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).