2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate

C27H24FN3O3S — CID 59489613

IUPAC2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)cc1
InChIInChI=1S/C27H24FN3O3S/c1-35(32,33)34-15-14-18-10-12-20(13-11-18)30-27-29-17-19-16-24(22-7-4-5-9-25(22)28)21-6-2-3-8-23(21)26(19)31-27/h2-13,17,24H,14-16H2,1H3,(H,29,30,31)/t24-/m1/s1
InChIKeyPBSHGWDQWWIKFD-XMMPIXPASA-N
MW489.57 g/mol
LogP5.23
Rot. Bonds7

About 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate

2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate (PubChem CID 59489613) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
PubChem CID59489613
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Name2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)cc1
InChIInChI=1S/C27H24FN3O3S/c1-35(32,33)34-15-14-18-10-12-20(13-11-18)30-27-29-17-19-16-24(22-7-4-5-9-25(22)28)21-6-2-3-8-23(21)26(19)31-27/h2-13,17,24H,14-16H2,1H3,(H,29,30,31)/t24-/m1/s1
InChIKeyPBSHGWDQWWIKFD-XMMPIXPASA-N
XLogP5.23
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate (CID 59489613) is 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)cc1.
What is the InChIKey of 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?
The InChIKey is PBSHGWDQWWIKFD-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-35(32,33)34-15-14-18-10-12-20(13-11-18)30-27-29-17-19-16-24(22-7-4-5-9-25(22)28)21-6-2-3-8-23(21)26(19)31-27/h2-13,17,24H,14-16H2,1H3,(H,29,30,31)/t24-/m1/s1.
What are the key properties of 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?
2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate has a molecular weight of 489.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 59489613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).