N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine

C27H24FN3O2 — CID 59490057

IUPACN-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1OC
InChIInChI=1S/C27H24FN3O2/c1-32-24-12-11-17(13-25(24)33-2)15-29-27-30-16-18-14-22(20-8-5-6-10-23(20)28)19-7-3-4-9-21(19)26(18)31-27/h3-13,16,22H,14-15H2,1-2H3,(H,29,30,31)
InChIKeyCBYWFFQNFOWOTA-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.60
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine

N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59490057) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID59490057
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1OC
InChIInChI=1S/C27H24FN3O2/c1-32-24-12-11-17(13-25(24)33-2)15-29-27-30-16-18-14-22(20-8-5-6-10-23(20)28)19-7-3-4-9-21(19)26(18)31-27/h3-13,16,22H,14-15H2,1-2H3,(H,29,30,31)
InChIKeyCBYWFFQNFOWOTA-UHFFFAOYSA-N
XLogP5.60
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59490057) is N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine is COc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is CBYWFFQNFOWOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-32-24-12-11-17(13-25(24)33-2)15-29-27-30-16-18-14-22(20-8-5-6-10-23(20)28)19-7-3-4-9-21(19)26(18)31-27/h3-13,16,22H,14-15H2,1-2H3,(H,29,30,31).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 441.51 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59490057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).