CID 166548395

C25H21B3FN3O — CID 166548395

IUPAC—
SMILES[B]C([B])([B])n1c(=O)nc(N2CCCCc3c(C#CC4(C)CC4)cccc32)c2c(F)cccc21
InChIInChI=1S/C25H21B3FN3O/c1-24(13-14-24)12-11-16-6-4-9-19-17(16)7-2-3-15-31(19)22-21-18(29)8-5-10-20(21)32(23(33)30-22)25(26,27)28/h4-6,8-10H,2-3,7,13-15H2,1H3
InChIKeyVCPNQFSPIXYDPH-UHFFFAOYSA-N
MW430.90 g/mol
LogP3.23
Rot. Bonds2

About CID 166548395

CID 166548395 (PubChem CID 166548395) has the molecular formula C25H21B3FN3O and a molecular weight of 430.90 g/mol.

Molecular Properties

Compound NameCID 166548395
PubChem CID166548395
Molecular FormulaC25H21B3FN3O
Molecular Weight430.90 g/mol
Exact Mass431.19
IUPAC Name—
SMILES[B]C([B])([B])n1c(=O)nc(N2CCCCc3c(C#CC4(C)CC4)cccc32)c2c(F)cccc21
InChIInChI=1S/C25H21B3FN3O/c1-24(13-14-24)12-11-16-6-4-9-19-17(16)7-2-3-15-31(19)22-21-18(29)8-5-10-20(21)32(23(33)30-22)25(26,27)28/h4-6,8-10H,2-3,7,13-15H2,1H3
InChIKeyVCPNQFSPIXYDPH-UHFFFAOYSA-N
XLogP3.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 166548322
CID 166548322
1-tert-butyl-4-[5-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-one
CID 167365322
1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine
CID 156800548
CID 166548214
CID 166548214
1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one
CID 167365383
1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine
CID 156800695
5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;bis(8-(3,3-dimethylbut-1-ynyl)-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine);6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 167593756
4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol
CID 156536493
5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one
CID 167365465
CID 166548241
CID 166548241
5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one
CID 166548273
6,7-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 165380567

Frequently Asked Questions

What is the IUPAC name of CID 166548395?
The IUPAC name of CID 166548395 (CID 166548395) is not available.
What is the SMILES notation for CID 166548395?
The canonical SMILES for CID 166548395 is [B]C([B])([B])n1c(=O)nc(N2CCCCc3c(C#CC4(C)CC4)cccc32)c2c(F)cccc21.
What is the InChIKey of CID 166548395?
The InChIKey is VCPNQFSPIXYDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21B3FN3O/c1-24(13-14-24)12-11-16-6-4-9-19-17(16)7-2-3-15-31(19)22-21-18(29)8-5-10-20(21)32(23(33)30-22)25(26,27)28/h4-6,8-10H,2-3,7,13-15H2,1H3.
What are the key properties of CID 166548395?
CID 166548395 has a molecular weight of 430.90 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166548395 is sourced from PubChem (CID 166548395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).