CID 174078375

C20H20BN3O3 — CID 174078375

IUPAC—
SMILES[B]c1cccc2c1c(O)c(C(=O)Nc1ncccc1C)c(=O)n2CC(C)C
InChIInChI=1S/C20H20BN3O3/c1-11(2)10-24-14-8-4-7-13(21)15(14)17(25)16(20(24)27)19(26)23-18-12(3)6-5-9-22-18/h4-9,11,25H,10H2,1-3H3,(H,22,23,26)
InChIKeyJKGNNXTWDKQJIK-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.11
Rot. Bonds4

About CID 174078375

CID 174078375 (PubChem CID 174078375) has the molecular formula C20H20BN3O3 and a molecular weight of 361.21 g/mol.

Molecular Properties

Compound NameCID 174078375
PubChem CID174078375
Molecular FormulaC20H20BN3O3
Molecular Weight361.21 g/mol
Exact Mass361.16
IUPAC Name—
SMILES[B]c1cccc2c1c(O)c(C(=O)Nc1ncccc1C)c(=O)n2CC(C)C
InChIInChI=1S/C20H20BN3O3/c1-11(2)10-24-14-8-4-7-13(21)15(14)17(25)16(20(24)27)19(26)23-18-12(3)6-5-9-22-18/h4-9,11,25H,10H2,1-3H3,(H,22,23,26)
InChIKeyJKGNNXTWDKQJIK-UHFFFAOYSA-N
XLogP2.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 174078375?
The IUPAC name of CID 174078375 (CID 174078375) is not available.
What is the SMILES notation for CID 174078375?
The canonical SMILES for CID 174078375 is [B]c1cccc2c1c(O)c(C(=O)Nc1ncccc1C)c(=O)n2CC(C)C.
What is the InChIKey of CID 174078375?
The InChIKey is JKGNNXTWDKQJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN3O3/c1-11(2)10-24-14-8-4-7-13(21)15(14)17(25)16(20(24)27)19(26)23-18-12(3)6-5-9-22-18/h4-9,11,25H,10H2,1-3H3,(H,22,23,26).
What are the key properties of CID 174078375?
CID 174078375 has a molecular weight of 361.21 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174078375 is sourced from PubChem (CID 174078375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).