[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate

C26H22FN3O3S — CID 87395572

IUPAC[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)c1
InChIInChI=1S/C26H22FN3O3S/c1-34(31,32)33-16-17-7-6-8-19(13-17)29-26-28-15-18-14-23(21-10-4-5-12-24(21)27)20-9-2-3-11-22(20)25(18)30-26/h2-13,15,23H,14,16H2,1H3,(H,28,29,30)
InChIKeyPPFIXHNKZZNQDM-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.19
Rot. Bonds6

About [3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate

[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate (PubChem CID 87395572) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is [3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate
PubChem CID87395572
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC Name[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)c1
InChIInChI=1S/C26H22FN3O3S/c1-34(31,32)33-16-17-7-6-8-19(13-17)29-26-28-15-18-14-23(21-10-4-5-12-24(21)27)20-9-2-3-11-22(20)25(18)30-26/h2-13,15,23H,14,16H2,1H3,(H,28,29,30)
InChIKeyPPFIXHNKZZNQDM-UHFFFAOYSA-N
XLogP5.19
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate with MolForge

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Related Compounds

2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
CID 59489613
(6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59489803
(6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 46834393
N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 67426923
(6R)-N-(3-ethenyl-4-fluorophenyl)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 90768522
(6R)-6-(2-fluorophenyl)-N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 67541480
(6R)-6-(2-fluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 67541594
2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
CID 158504826
6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 91012161
1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one
CID 59490303
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 86729616
6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 91478049

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate?
The IUPAC name of [3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate (CID 87395572) is [3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate.
What is the SMILES notation for [3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate?
The canonical SMILES for [3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1cccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)c1.
What is the InChIKey of [3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate?
The InChIKey is PPFIXHNKZZNQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c1-34(31,32)33-16-17-7-6-8-19(13-17)29-26-28-15-18-14-23(21-10-4-5-12-24(21)27)20-9-2-3-11-22(20)25(18)30-26/h2-13,15,23H,14,16H2,1H3,(H,28,29,30).
What are the key properties of [3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate?
[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate has a molecular weight of 475.55 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate is sourced from PubChem (CID 87395572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).