CID 171516948

C46H59FN8O6SSi — CID 171516948

IUPAC—

SMILESCCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@]1([Si]N1C(=O)[C@H](C(C)C)N(C)C(=O)N1CCC(F)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2

InChIInChI=1S/C46H59FN8O6SSi/c1-9-53-36-15-14-29-22-32(36)33(40(53)31-12-10-18-48-38(31)28(4)60-8)23-45(5,6)26-61-42(57)34-13-11-19-54(50-34)43(58)46(24-37-49-35(29)25-62-37)55(63-46)41(56)39(27(2)3)51(7)44(59)52-20-16-30(47)17-21-52/h10,12,14-15,18,22,25,27-28,30,34,39,50H,9,11,13,16-17,19-21,23-24,26H2,1-8H3/t28-,34-,39-,46-,55?/m0/s1

InChIKeyYXMLZFSVGDQFJD-MFXOZHMMSA-N

MW899.18 g/mol

LogP6.39

Rot. Bonds7

About CID 171516948

CID 171516948 (PubChem CID 171516948) has the molecular formula C46H59FN8O6SSi and a molecular weight of 899.18 g/mol.

Molecular Properties

Compound Name	CID 171516948
PubChem CID	171516948
Molecular Formula	C46H59FN8O6SSi
Molecular Weight	899.18 g/mol
Exact Mass	898.40
IUPAC Name	—
SMILES	CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@]1([Si]N1C(=O)[C@H](C(C)C)N(C)C(=O)N1CCC(F)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChI	InChI=1S/C46H59FN8O6SSi/c1-9-53-36-15-14-29-22-32(36)33(40(53)31-12-10-18-48-38(31)28(4)60-8)23-45(5,6)26-61-42(57)34-13-11-19-54(50-34)43(58)46(24-37-49-35(29)25-62-37)55(63-46)41(56)39(27(2)3)51(7)44(59)52-20-16-30(47)17-21-52/h10,12,14-15,18,22,25,27-28,30,34,39,50H,9,11,13,16-17,19-21,23-24,26H2,1-8H3/t28-,34-,39-,46-,55?/m0/s1
InChIKey	YXMLZFSVGDQFJD-MFXOZHMMSA-N
XLogP	6.39
TPSA	142.21 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.18
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 171516948?

The IUPAC name of CID 171516948 (CID 171516948) is not available.

What is the SMILES notation for CID 171516948?

The canonical SMILES for CID 171516948 is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@]1([Si]N1C(=O)[C@H](C(C)C)N(C)C(=O)N1CCC(F)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 171516948?

The InChIKey is YXMLZFSVGDQFJD-MFXOZHMMSA-N. The full InChI is InChI=1S/C46H59FN8O6SSi/c1-9-53-36-15-14-29-22-32(36)33(40(53)31-12-10-18-48-38(31)28(4)60-8)23-45(5,6)26-61-42(57)34-13-11-19-54(50-34)43(58)46(24-37-49-35(29)25-62-37)55(63-46)41(56)39(27(2)3)51(7)44(59)52-20-16-30(47)17-21-52/h10,12,14-15,18,22,25,27-28,30,34,39,50H,9,11,13,16-17,19-21,23-24,26H2,1-8H3/t28-,34-,39-,46-,55?/m0/s1.

What are the key properties of CID 171516948?

CID 171516948 has a molecular weight of 899.18 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171516948 is sourced from PubChem (CID 171516948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).