CID 165054516

C25H27FN9O3Si — CID 165054516

IUPAC—
SMILESCCN(C)C(=O)Nc1ccc(-c2c3nc4c(cnn4c2N)C(=O)NC[Si](C)Oc2ncc(F)cc2CN3)cc1
InChIInChI=1S/C25H27FN9O3Si/c1-4-34(2)25(37)32-17-7-5-14(6-8-17)19-20(27)35-22-18(12-31-35)23(36)30-13-39(3)38-24-15(9-16(26)11-29-24)10-28-21(19)33-22/h5-9,11-12H,4,10,13,27H2,1-3H3,(H,28,33)(H,30,36)(H,32,37)
InChIKeyOUCKHLIDJXSXJD-UHFFFAOYSA-N
MW548.64 g/mol
LogP2.89
Rot. Bonds3

About CID 165054516

CID 165054516 (PubChem CID 165054516) has the molecular formula C25H27FN9O3Si and a molecular weight of 548.64 g/mol.

Molecular Properties

Compound NameCID 165054516
PubChem CID165054516
Molecular FormulaC25H27FN9O3Si
Molecular Weight548.64 g/mol
Exact Mass548.20
IUPAC Name—
SMILESCCN(C)C(=O)Nc1ccc(-c2c3nc4c(cnn4c2N)C(=O)NC[Si](C)Oc2ncc(F)cc2CN3)cc1
InChIInChI=1S/C25H27FN9O3Si/c1-4-34(2)25(37)32-17-7-5-14(6-8-17)19-20(27)35-22-18(12-31-35)23(36)30-13-39(3)38-24-15(9-16(26)11-29-24)10-28-21(19)33-22/h5-9,11-12H,4,10,13,27H2,1-3H3,(H,28,33)(H,30,36)(H,32,37)
InChIKeyOUCKHLIDJXSXJD-UHFFFAOYSA-N
XLogP2.89
TPSA151.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 163671158
CID 163671158
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-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
(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
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
(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-(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
1-ethyl-1-methyl-3-[4-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 78917136
(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
1-ethyl-1-methyl-3-(4-phenylphenyl)urea
CID 115603727
1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea
CID 70304629

Frequently Asked Questions

What is the IUPAC name of CID 165054516?
The IUPAC name of CID 165054516 (CID 165054516) is not available.
What is the SMILES notation for CID 165054516?
The canonical SMILES for CID 165054516 is CCN(C)C(=O)Nc1ccc(-c2c3nc4c(cnn4c2N)C(=O)NC[Si](C)Oc2ncc(F)cc2CN3)cc1.
What is the InChIKey of CID 165054516?
The InChIKey is OUCKHLIDJXSXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN9O3Si/c1-4-34(2)25(37)32-17-7-5-14(6-8-17)19-20(27)35-22-18(12-31-35)23(36)30-13-39(3)38-24-15(9-16(26)11-29-24)10-28-21(19)33-22/h5-9,11-12H,4,10,13,27H2,1-3H3,(H,28,33)(H,30,36)(H,32,37).
What are the key properties of CID 165054516?
CID 165054516 has a molecular weight of 548.64 g/mol, XLogP of 2.89, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165054516 is sourced from PubChem (CID 165054516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).