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

C28H26FN3O2 — CID 59490338

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CCNc2ncc3c(n2)-c2ccccc2C(c2ccc(F)cc2)C3)cc1OC
InChIInChI=1S/C28H26FN3O2/c1-33-25-12-7-18(15-26(25)34-2)13-14-30-28-31-17-20-16-24(19-8-10-21(29)11-9-19)22-5-3-4-6-23(22)27(20)32-28/h3-12,15,17,24H,13-14,16H2,1-2H3,(H,30,31,32)
InChIKeyHHXRIWJTTXTZNA-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.64
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59490338) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID59490338
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CCNc2ncc3c(n2)-c2ccccc2C(c2ccc(F)cc2)C3)cc1OC
InChIInChI=1S/C28H26FN3O2/c1-33-25-12-7-18(15-26(25)34-2)13-14-30-28-31-17-20-16-24(19-8-10-21(29)11-9-19)22-5-3-4-6-23(22)27(20)32-28/h3-12,15,17,24H,13-14,16H2,1-2H3,(H,30,31,32)
InChIKeyHHXRIWJTTXTZNA-UHFFFAOYSA-N
XLogP5.64
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59490338) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine is COc1ccc(CCNc2ncc3c(n2)-c2ccccc2C(c2ccc(F)cc2)C3)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is HHXRIWJTTXTZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-33-25-12-7-18(15-26(25)34-2)13-14-30-28-31-17-20-16-24(19-8-10-21(29)11-9-19)22-5-3-4-6-23(22)27(20)32-28/h3-12,15,17,24H,13-14,16H2,1-2H3,(H,30,31,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 455.53 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59490338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).