CID 176994101

C20H16B3FN2O2 — CID 176994101

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1cc2c(Oc3ccc(CC)cc3C)ccnc2cc1F
InChIInChI=1S/C20H16B3FN2O2/c1-3-12-4-5-17(11(2)8-12)28-18-6-7-25-16-10-15(24)13(9-14(16)18)19(27)26-20(21,22)23/h4-10H,3H2,1-2H3,(H,26,27)
InChIKeyPMFRLMCMXDTVAF-UHFFFAOYSA-N
MW367.79 g/mol
LogP2.88
Rot. Bonds5

About CID 176994101

CID 176994101 (PubChem CID 176994101) has the molecular formula C20H16B3FN2O2 and a molecular weight of 367.79 g/mol.

Molecular Properties

Compound NameCID 176994101
PubChem CID176994101
Molecular FormulaC20H16B3FN2O2
Molecular Weight367.79 g/mol
Exact Mass368.15
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1cc2c(Oc3ccc(CC)cc3C)ccnc2cc1F
InChIInChI=1S/C20H16B3FN2O2/c1-3-12-4-5-17(11(2)8-12)28-18-6-7-25-16-10-15(24)13(9-14(16)18)19(27)26-20(21,22)23/h4-10H,3H2,1-2H3,(H,26,27)
InChIKeyPMFRLMCMXDTVAF-UHFFFAOYSA-N
XLogP2.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 176994092
CID 176994092
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide
CID 176994106
1-[4-(4-ethyl-2-methylphenoxy)quinolin-6-yl]cyclopropane-1-carboxamide
CID 171645922
3-(7-ethylquinolin-4-yl)oxy-4-fluoro-N-(pyridin-4-ylmethyl)benzamide
CID 167579786
4-(4-ethyl-5-fluoro-2-methylphenoxy)-N-(oxetan-3-ylmethyl)quinoline-6-carboxamide
CID 171646055
4-[4-(3-cyclopropyl-2-oxopropyl)-2-methylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 58272598
N-ethyl-4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methylquinoline-6-carboxamide
CID 58272212
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-fluoroquinoline-6-carboxamide
CID 171645531
4-[4-[[2-(4-fluorophenyl)acetyl]-methylamino]phenoxy]-7-methyl-N-propylquinoline-6-carboxamide
CID 58272919
4-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(difluoromethyl)phenoxy]-7-fluoroquinoline-6-carboxamide
CID 174370400
5-(aminomethyl)-3-[4-(4-ethyl-2-methylphenoxy)quinolin-6-yl]-1,3-oxazolidin-2-one
CID 171645852
4-fluoro-N-[(3-fluorophenyl)methyl]-3-(6-methoxy-7-methylquinolin-4-yl)oxybenzamide
CID 167533681

Frequently Asked Questions

What is the IUPAC name of CID 176994101?
The IUPAC name of CID 176994101 (CID 176994101) is not available.
What is the SMILES notation for CID 176994101?
The canonical SMILES for CID 176994101 is [B]C([B])([B])NC(=O)c1cc2c(Oc3ccc(CC)cc3C)ccnc2cc1F.
What is the InChIKey of CID 176994101?
The InChIKey is PMFRLMCMXDTVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16B3FN2O2/c1-3-12-4-5-17(11(2)8-12)28-18-6-7-25-16-10-15(24)13(9-14(16)18)19(27)26-20(21,22)23/h4-10H,3H2,1-2H3,(H,26,27).
What are the key properties of CID 176994101?
CID 176994101 has a molecular weight of 367.79 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176994101 is sourced from PubChem (CID 176994101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).