CID 174024887

C30H32ClFN9OSi — CID 174024887

IUPAC—
SMILESNc1nccn2c(N3CCC4(CC3)CN(C([Si])[C@H]3CCNC3)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12
InChIInChI=1S/C30H32ClFN9OSi/c31-20-4-8-35-23(14-20)37-27(42)18-1-2-21(22(32)13-18)24-25-26(33)36-9-12-41(25)29(38-24)39-10-5-30(6-11-39)16-40(17-30)28(43)19-3-7-34-15-19/h1-2,4,8-9,12-14,19,28,34H,3,5-7,10-11,15-17H2,(H2,33,36)(H,35,37,42)/t19-,28?/m0/s1
InChIKeyWEWYJQHLOUYMJD-ZAFBDEJNSA-N
MW617.19 g/mol
LogP3.42
Rot. Bonds6

About CID 174024887

CID 174024887 (PubChem CID 174024887) has the molecular formula C30H32ClFN9OSi and a molecular weight of 617.19 g/mol.

Molecular Properties

Compound NameCID 174024887
PubChem CID174024887
Molecular FormulaC30H32ClFN9OSi
Molecular Weight617.19 g/mol
Exact Mass616.22
IUPAC Name—
SMILESNc1nccn2c(N3CCC4(CC3)CN(C([Si])[C@H]3CCNC3)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12
InChIInChI=1S/C30H32ClFN9OSi/c31-20-4-8-35-23(14-20)37-27(42)18-1-2-21(22(32)13-18)24-25-26(33)36-9-12-41(25)29(38-24)39-10-5-30(6-11-39)16-40(17-30)28(43)19-3-7-34-15-19/h1-2,4,8-9,12-14,19,28,34H,3,5-7,10-11,15-17H2,(H2,33,36)(H,35,37,42)/t19-,28?/m0/s1
InChIKeyWEWYJQHLOUYMJD-ZAFBDEJNSA-N
XLogP3.42
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.19
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174024887?
The IUPAC name of CID 174024887 (CID 174024887) is not available.
What is the SMILES notation for CID 174024887?
The canonical SMILES for CID 174024887 is Nc1nccn2c(N3CCC4(CC3)CN(C([Si])[C@H]3CCNC3)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12.
What is the InChIKey of CID 174024887?
The InChIKey is WEWYJQHLOUYMJD-ZAFBDEJNSA-N. The full InChI is InChI=1S/C30H32ClFN9OSi/c31-20-4-8-35-23(14-20)37-27(42)18-1-2-21(22(32)13-18)24-25-26(33)36-9-12-41(25)29(38-24)39-10-5-30(6-11-39)16-40(17-30)28(43)19-3-7-34-15-19/h1-2,4,8-9,12-14,19,28,34H,3,5-7,10-11,15-17H2,(H2,33,36)(H,35,37,42)/t19-,28?/m0/s1.
What are the key properties of CID 174024887?
CID 174024887 has a molecular weight of 617.19 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174024887 is sourced from PubChem (CID 174024887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).