CID 163671158

C21H20FN8O2Si — CID 163671158

IUPAC—
SMILESC[Si]1CNC(=O)c2cnn3c(N)c(-c4ccc(N)cc4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C21H20FN8O2Si/c1-33-10-27-20(31)15-9-28-30-17(24)16(11-2-4-14(23)5-3-11)18(29-19(15)30)25-7-12-6-13(22)8-26-21(12)32-33/h2-6,8-9H,7,10,23-24H2,1H3,(H,25,29)(H,27,31)
InChIKeyJPBHPQPBTASHMO-UHFFFAOYSA-N
MW463.53 g/mol
LogP1.99
Rot. Bonds1

About CID 163671158

CID 163671158 (PubChem CID 163671158) has the molecular formula C21H20FN8O2Si and a molecular weight of 463.53 g/mol.

Molecular Properties

Compound NameCID 163671158
PubChem CID163671158
Molecular FormulaC21H20FN8O2Si
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name—
SMILESC[Si]1CNC(=O)c2cnn3c(N)c(-c4ccc(N)cc4)c(nc23)NCc2cc(F)cnc2O1
InChIInChI=1S/C21H20FN8O2Si/c1-33-10-27-20(31)15-9-28-30-17(24)16(11-2-4-14(23)5-3-11)18(29-19(15)30)25-7-12-6-13(22)8-26-21(12)32-33/h2-6,8-9H,7,10,23-24H2,1H3,(H,25,29)(H,27,31)
InChIKeyJPBHPQPBTASHMO-UHFFFAOYSA-N
XLogP1.99
TPSA145.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 165054516
CID 165054516
(11S)-19-amino-20-(4-aminophenyl)-6-fluoro-11-methyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 168841808
propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate
CID 164982901
(11S)-19-amino-20-[4-(ethoxycarbonylamino)phenyl]-6-fluoro-11-methyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,13,15(22),16,19-octaen-14-olate
CID 165017766
(11S)-19-(dibenzylamino)-6-fluoro-20-(4-fluorophenyl)-11-methyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 170014164
(11S)-6-fluoro-11-methyl-20-(1-methyl-6-oxo-3-pyridinyl)-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 165087684
(11S)-19-amino-6-fluoro-14-hydroxy-11-methyl-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile
CID 164952318
(11S)-6-fluoro-11-methyl-20-morpholin-4-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 168841873
CID 174045703
CID 174045703
(11S)-19-(dibenzylamino)-6-fluoro-11-methyl-14-oxo-20-phenyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-16-carbonitrile
CID 168841870
3-(4-fluorophenyl)-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 1472663
1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea
CID 164992026

Frequently Asked Questions

What is the IUPAC name of CID 163671158?
The IUPAC name of CID 163671158 (CID 163671158) is not available.
What is the SMILES notation for CID 163671158?
The canonical SMILES for CID 163671158 is C[Si]1CNC(=O)c2cnn3c(N)c(-c4ccc(N)cc4)c(nc23)NCc2cc(F)cnc2O1.
What is the InChIKey of CID 163671158?
The InChIKey is JPBHPQPBTASHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN8O2Si/c1-33-10-27-20(31)15-9-28-30-17(24)16(11-2-4-14(23)5-3-11)18(29-19(15)30)25-7-12-6-13(22)8-26-21(12)32-33/h2-6,8-9H,7,10,23-24H2,1H3,(H,25,29)(H,27,31).
What are the key properties of CID 163671158?
CID 163671158 has a molecular weight of 463.53 g/mol, XLogP of 1.99, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163671158 is sourced from PubChem (CID 163671158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).