CID 162008419

C67H80F9N7O5Si — CID 162008419

IUPAC—
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2.C1CCOC1.CCCCCCCC.CCCCCCCC.C[SiH](C)CC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2.NF
InChIInChI=1S/C25H21F4N3O2Si.C22H13F4N3O2.2C8H18.C4H8O.FH2N/c1-35(2)11-5-6-16-9-10-20-18(12-16)22(17-7-3-4-8-19(17)26)30-13-21-23(31-15-32(20)21)24(33)34-14-25(27,28)29;1-2-13-7-8-17-15(9-13)19(14-5-3-4-6-16(14)23)27-10-18-20(28-12-29(17)18)21(30)31-11-22(24,25)26;2*1-3-5-7-8-6-4-2;1-2-4-5-3-1;1-2/h3-4,7-10,12,15,35H,11,13-14H2,1-2H3;1,3-9,12H,10-11H2;2*3-8H2,1-2H3;1-4H2;2H2
InChIKeyYTDMAJLHMIVRNB-UHFFFAOYSA-N
MW1262.49 g/mol
LogP16.34
Rot. Bonds17

About CID 162008419

CID 162008419 (PubChem CID 162008419) has the molecular formula C67H80F9N7O5Si and a molecular weight of 1262.49 g/mol.

Molecular Properties

Compound NameCID 162008419
PubChem CID162008419
Molecular FormulaC67H80F9N7O5Si
Molecular Weight1262.49 g/mol
Exact Mass1261.58
IUPAC Name—
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2.C1CCOC1.CCCCCCCC.CCCCCCCC.C[SiH](C)CC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2.NF
InChIInChI=1S/C25H21F4N3O2Si.C22H13F4N3O2.2C8H18.C4H8O.FH2N/c1-35(2)11-5-6-16-9-10-20-18(12-16)22(17-7-3-4-8-19(17)26)30-13-21-23(31-15-32(20)21)24(33)34-14-25(27,28)29;1-2-13-7-8-17-15(9-13)19(14-5-3-4-6-16(14)23)27-10-18-20(28-12-29(17)18)21(30)31-11-22(24,25)26;2*1-3-5-7-8-6-4-2;1-2-4-5-3-1;1-2/h3-4,7-10,12,15,35H,11,13-14H2,1-2H3;1,3-9,12H,10-11H2;2*3-8H2,1-2H3;1-4H2;2H2
InChIKeyYTDMAJLHMIVRNB-UHFFFAOYSA-N
XLogP16.34
TPSA148.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.49
LogP ≤ 516.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Sh-053-r-ch3-2'f
CID 11574585
3-({12-Ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-5-yl}carbonyloxy)propyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate
CID 21065276
2-[2-({12-Ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-5-yl}carbonyloxy)ethoxy]ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate
CID 21065279
Ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate
CID 21930923
JY-XHe-053
CID 21065283
SH-053-S-CH3-2'F
CID 11625224
ethyl (4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 11682168
3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71618750
5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71618751
Ethyl-6-(pyridin-2-yl)-8-((trimethylsilyl)ethynyl)-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate
CID 21065285
8-Ethynyl-4-methyl-6-phenyl-4H-2,5,10b-triaza-benzo[e]azulene-3-carboxylic acid ethyl ester
CID 73021325
ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 11503533

Frequently Asked Questions

What is the IUPAC name of CID 162008419?
The IUPAC name of CID 162008419 (CID 162008419) is not available.
What is the SMILES notation for CID 162008419?
The canonical SMILES for CID 162008419 is C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2.C1CCOC1.CCCCCCCC.CCCCCCCC.C[SiH](C)CC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2.NF.
What is the InChIKey of CID 162008419?
The InChIKey is YTDMAJLHMIVRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O2Si.C22H13F4N3O2.2C8H18.C4H8O.FH2N/c1-35(2)11-5-6-16-9-10-20-18(12-16)22(17-7-3-4-8-19(17)26)30-13-21-23(31-15-32(20)21)24(33)34-14-25(27,28)29;1-2-13-7-8-17-15(9-13)19(14-5-3-4-6-16(14)23)27-10-18-20(28-12-29(17)18)21(30)31-11-22(24,25)26;2*1-3-5-7-8-6-4-2;1-2-4-5-3-1;1-2/h3-4,7-10,12,15,35H,11,13-14H2,1-2H3;1,3-9,12H,10-11H2;2*3-8H2,1-2H3;1-4H2;2H2.
What are the key properties of CID 162008419?
CID 162008419 has a molecular weight of 1262.49 g/mol, XLogP of 16.34, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162008419 is sourced from PubChem (CID 162008419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).