CID 170622569

C22H22BFN4O2 — CID 170622569

IUPAC—
SMILES[B]c1cccc(Nc2ncnc3cc4c(cc23)OC(CCN2CCCC2)CO4)c1F
InChIInChI=1S/C22H22BFN4O2/c23-16-4-3-5-17(21(16)24)27-22-15-10-20-19(11-18(15)25-13-26-22)29-12-14(30-20)6-9-28-7-1-2-8-28/h3-5,10-11,13-14H,1-2,6-9,12H2,(H,25,26,27)
InChIKeyLCFUXAKHEBUTIA-UHFFFAOYSA-N
MW404.25 g/mol
LogP2.93
Rot. Bonds5

About CID 170622569

CID 170622569 (PubChem CID 170622569) has the molecular formula C22H22BFN4O2 and a molecular weight of 404.25 g/mol.

Molecular Properties

Compound NameCID 170622569
PubChem CID170622569
Molecular FormulaC22H22BFN4O2
Molecular Weight404.25 g/mol
Exact Mass404.18
IUPAC Name—
SMILES[B]c1cccc(Nc2ncnc3cc4c(cc23)OC(CCN2CCCC2)CO4)c1F
InChIInChI=1S/C22H22BFN4O2/c23-16-4-3-5-17(21(16)24)27-22-15-10-20-19(11-18(15)25-13-26-22)29-12-14(30-20)6-9-28-7-1-2-8-28/h3-5,10-11,13-14H,1-2,6-9,12H2,(H,25,26,27)
InChIKeyLCFUXAKHEBUTIA-UHFFFAOYSA-N
XLogP2.93
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677265
2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
CID 162532883
N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 174205342
4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-ol
CID 138513881
[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate
CID 155680225
N-(3-chloro-2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 138513770
2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
CID 142677240
7-ethyl-N-(3-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 20747417
N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677267
N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677280
(7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 138513793
N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677275

Frequently Asked Questions

What is the IUPAC name of CID 170622569?
The IUPAC name of CID 170622569 (CID 170622569) is not available.
What is the SMILES notation for CID 170622569?
The canonical SMILES for CID 170622569 is [B]c1cccc(Nc2ncnc3cc4c(cc23)OC(CCN2CCCC2)CO4)c1F.
What is the InChIKey of CID 170622569?
The InChIKey is LCFUXAKHEBUTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BFN4O2/c23-16-4-3-5-17(21(16)24)27-22-15-10-20-19(11-18(15)25-13-26-22)29-12-14(30-20)6-9-28-7-1-2-8-28/h3-5,10-11,13-14H,1-2,6-9,12H2,(H,25,26,27).
What are the key properties of CID 170622569?
CID 170622569 has a molecular weight of 404.25 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170622569 is sourced from PubChem (CID 170622569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).