N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide

C30H33FN2O — CID 11476595

IUPACN-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide
SMILESO=C(NC1CCc2cc(CN3CCCCCC3)ccc2C1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C30H33FN2O/c31-28-14-11-24(12-15-28)23-7-9-25(10-8-23)30(34)32-29-16-13-26-19-22(5-6-27(26)20-29)21-33-17-3-1-2-4-18-33/h5-12,14-15,19,29H,1-4,13,16-18,20-21H2,(H,32,34)
InChIKeyICCSXTOOOVGOKP-UHFFFAOYSA-N
MW456.61 g/mol
LogP6.16
Rot. Bonds5

About N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide

N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide (PubChem CID 11476595) has the molecular formula C30H33FN2O and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide
PubChem CID11476595
Molecular FormulaC30H33FN2O
Molecular Weight456.61 g/mol
Exact Mass456.26
IUPAC NameN-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide
SMILESO=C(NC1CCc2cc(CN3CCCCCC3)ccc2C1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C30H33FN2O/c31-28-14-11-24(12-15-28)23-7-9-25(10-8-23)30(34)32-29-16-13-26-19-22(5-6-27(26)20-29)21-33-17-3-1-2-4-18-33/h5-12,14-15,19,29H,1-4,13,16-18,20-21H2,(H,32,34)
InChIKeyICCSXTOOOVGOKP-UHFFFAOYSA-N
XLogP6.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide?
The IUPAC name of N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide (CID 11476595) is N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide is O=C(NC1CCc2cc(CN3CCCCCC3)ccc2C1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide?
The InChIKey is ICCSXTOOOVGOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O/c31-28-14-11-24(12-15-28)23-7-9-25(10-8-23)30(34)32-29-16-13-26-19-22(5-6-27(26)20-29)21-33-17-3-1-2-4-18-33/h5-12,14-15,19,29H,1-4,13,16-18,20-21H2,(H,32,34).
What are the key properties of N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide?
N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide has a molecular weight of 456.61 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide is sourced from PubChem (CID 11476595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).