CID 174100413

C22H18B4F2N4O4 — CID 174100413

IUPAC—
SMILES[B]C1([B])Oc2ccc(O[C@H]3CCN(c4nn5c(=O)c(F)c(C)nc5cc4C)C[C@@H]3F)cc2OC1([B])[B]
InChIInChI=1S/C22H18B4F2N4O4/c1-10-7-17-29-11(2)18(28)20(33)32(17)30-19(10)31-6-5-14(13(27)9-31)34-12-3-4-15-16(8-12)36-22(25,26)21(23,24)35-15/h3-4,7-8,13-14H,5-6,9H2,1-2H3/t13-,14-/m0/s1
InChIKeyYCCQQANBJQSACM-KBPBESRZSA-N
MW483.65 g/mol
LogP0.59
Rot. Bonds3

About CID 174100413

CID 174100413 (PubChem CID 174100413) has the molecular formula C22H18B4F2N4O4 and a molecular weight of 483.65 g/mol.

Molecular Properties

Compound NameCID 174100413
PubChem CID174100413
Molecular FormulaC22H18B4F2N4O4
Molecular Weight483.65 g/mol
Exact Mass484.17
IUPAC Name—
SMILES[B]C1([B])Oc2ccc(O[C@H]3CCN(c4nn5c(=O)c(F)c(C)nc5cc4C)C[C@@H]3F)cc2OC1([B])[B]
InChIInChI=1S/C22H18B4F2N4O4/c1-10-7-17-29-11(2)18(28)20(33)32(17)30-19(10)31-6-5-14(13(27)9-31)34-12-3-4-15-16(8-12)36-22(25,26)21(23,24)35-15/h3-4,7-8,13-14H,5-6,9H2,1-2H3/t13-,14-/m0/s1
InChIKeyYCCQQANBJQSACM-KBPBESRZSA-N
XLogP0.59
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 174100413?
The IUPAC name of CID 174100413 (CID 174100413) is not available.
What is the SMILES notation for CID 174100413?
The canonical SMILES for CID 174100413 is [B]C1([B])Oc2ccc(O[C@H]3CCN(c4nn5c(=O)c(F)c(C)nc5cc4C)C[C@@H]3F)cc2OC1([B])[B].
What is the InChIKey of CID 174100413?
The InChIKey is YCCQQANBJQSACM-KBPBESRZSA-N. The full InChI is InChI=1S/C22H18B4F2N4O4/c1-10-7-17-29-11(2)18(28)20(33)32(17)30-19(10)31-6-5-14(13(27)9-31)34-12-3-4-15-16(8-12)36-22(25,26)21(23,24)35-15/h3-4,7-8,13-14H,5-6,9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of CID 174100413?
CID 174100413 has a molecular weight of 483.65 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100413 is sourced from PubChem (CID 174100413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).