CID 174006034

C19H22B3ClFN3O12S — CID 174006034

IUPAC—
SMILES[B]C([B])(O)C(C)(NC(=O)CN1C(O)(O)C(O)(O)C2(CNC(=O)c3cc(F)cc(Cl)c3)SC2(O)C1(O)O)C([B])(O)O
InChIInChI=1S/C19H22B3ClFN3O12S/c1-12(16(20,21)33,17(22,34)35)26-10(28)5-27-18(36,37)14(30,31)13(15(32,40-13)19(27,38)39)6-25-11(29)7-2-8(23)4-9(24)3-7/h2-4,30-39H,5-6H2,1H3,(H,25,29)(H,26,28)
InChIKeySUQMSFNHPGWDKN-UHFFFAOYSA-N
MW603.35 g/mol
LogP-6.68
Rot. Bonds8

About CID 174006034

CID 174006034 (PubChem CID 174006034) has the molecular formula C19H22B3ClFN3O12S and a molecular weight of 603.35 g/mol.

Molecular Properties

Compound NameCID 174006034
PubChem CID174006034
Molecular FormulaC19H22B3ClFN3O12S
Molecular Weight603.35 g/mol
Exact Mass603.09
IUPAC Name—
SMILES[B]C([B])(O)C(C)(NC(=O)CN1C(O)(O)C(O)(O)C2(CNC(=O)c3cc(F)cc(Cl)c3)SC2(O)C1(O)O)C([B])(O)O
InChIInChI=1S/C19H22B3ClFN3O12S/c1-12(16(20,21)33,17(22,34)35)26-10(28)5-27-18(36,37)14(30,31)13(15(32,40-13)19(27,38)39)6-25-11(29)7-2-8(23)4-9(24)3-7/h2-4,30-39H,5-6H2,1H3,(H,25,29)(H,26,28)
InChIKeySUQMSFNHPGWDKN-UHFFFAOYSA-N
XLogP-6.68
TPSA263.74 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.35
LogP ≤ 5-6.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174006034?
The IUPAC name of CID 174006034 (CID 174006034) is not available.
What is the SMILES notation for CID 174006034?
The canonical SMILES for CID 174006034 is [B]C([B])(O)C(C)(NC(=O)CN1C(O)(O)C(O)(O)C2(CNC(=O)c3cc(F)cc(Cl)c3)SC2(O)C1(O)O)C([B])(O)O.
What is the InChIKey of CID 174006034?
The InChIKey is SUQMSFNHPGWDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22B3ClFN3O12S/c1-12(16(20,21)33,17(22,34)35)26-10(28)5-27-18(36,37)14(30,31)13(15(32,40-13)19(27,38)39)6-25-11(29)7-2-8(23)4-9(24)3-7/h2-4,30-39H,5-6H2,1H3,(H,25,29)(H,26,28).
What are the key properties of CID 174006034?
CID 174006034 has a molecular weight of 603.35 g/mol, XLogP of -6.68, 8 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174006034 is sourced from PubChem (CID 174006034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).