2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H22FN3O2 — CID 1012618

IUPAC2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H22FN3O2/c1-29-22-12-16(8-11-21(22)30-14-15-6-9-17(25)10-7-15)23-18-4-2-3-5-20(18)28-24(27)19(23)13-26/h6-12H,2-5,14H2,1H3,(H2,27,28)
InChIKeyQRJJWEHWZMCOOO-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.81
Rot. Bonds5

About 2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1012618) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1012618
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H22FN3O2/c1-29-22-12-16(8-11-21(22)30-14-15-6-9-17(25)10-7-15)23-18-4-2-3-5-20(18)28-24(27)19(23)13-26/h6-12H,2-5,14H2,1H3,(H2,27,28)
InChIKeyQRJJWEHWZMCOOO-UHFFFAOYSA-N
XLogP4.81
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1012618) is 2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is QRJJWEHWZMCOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-29-22-12-16(8-11-21(22)30-14-15-6-9-17(25)10-7-15)23-18-4-2-3-5-20(18)28-24(27)19(23)13-26/h6-12H,2-5,14H2,1H3,(H2,27,28).
What are the key properties of 2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 403.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1012618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).