CID 174100463

C23H27BN4O2 — CID 174100463

IUPAC—
SMILES[B]C(O)(NC1CCCC(N(CC)C(=O)c2nc3ccccc3[nH]2)C1)c1ccccc1
InChIInChI=1S/C23H27BN4O2/c1-2-28(22(29)21-25-19-13-6-7-14-20(19)26-21)18-12-8-11-17(15-18)27-23(24,30)16-9-4-3-5-10-16/h3-7,9-10,13-14,17-18,27,30H,2,8,11-12,15H2,1H3,(H,25,26)
InChIKeyFPWVQWXOLRBSTB-UHFFFAOYSA-N
MW402.31 g/mol
LogP2.90
Rot. Bonds6

About CID 174100463

CID 174100463 (PubChem CID 174100463) has the molecular formula C23H27BN4O2 and a molecular weight of 402.31 g/mol.

Molecular Properties

Compound NameCID 174100463
PubChem CID174100463
Molecular FormulaC23H27BN4O2
Molecular Weight402.31 g/mol
Exact Mass402.22
IUPAC Name—
SMILES[B]C(O)(NC1CCCC(N(CC)C(=O)c2nc3ccccc3[nH]2)C1)c1ccccc1
InChIInChI=1S/C23H27BN4O2/c1-2-28(22(29)21-25-19-13-6-7-14-20(19)26-21)18-12-8-11-17(15-18)27-23(24,30)16-9-4-3-5-10-16/h3-7,9-10,13-14,17-18,27,30H,2,8,11-12,15H2,1H3,(H,25,26)
InChIKeyFPWVQWXOLRBSTB-UHFFFAOYSA-N
XLogP2.90
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174100463?
The IUPAC name of CID 174100463 (CID 174100463) is not available.
What is the SMILES notation for CID 174100463?
The canonical SMILES for CID 174100463 is [B]C(O)(NC1CCCC(N(CC)C(=O)c2nc3ccccc3[nH]2)C1)c1ccccc1.
What is the InChIKey of CID 174100463?
The InChIKey is FPWVQWXOLRBSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN4O2/c1-2-28(22(29)21-25-19-13-6-7-14-20(19)26-21)18-12-8-11-17(15-18)27-23(24,30)16-9-4-3-5-10-16/h3-7,9-10,13-14,17-18,27,30H,2,8,11-12,15H2,1H3,(H,25,26).
What are the key properties of CID 174100463?
CID 174100463 has a molecular weight of 402.31 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100463 is sourced from PubChem (CID 174100463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).